2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C117H129F7N34O13 — CID 158142378

IUPAC2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)C5=CN=NC5)C[C@H]4F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H33FN10O3.2C29H32F2N8O4.C28H32F2N8O2/c1-40-9-11-41(12-10-40)25-4-6-28(39-30(25)44-2)38-29-14-24(34-19-35-29)20-3-5-26(21(13-20)15-33)45-27-7-8-42(18-23(27)32)31(43)22-16-36-37-17-22;2*1-37-9-11-38(12-10-37)22-4-6-25(36-28(22)42-2)35-26-14-21(33-18-34-26)19-3-5-23(20(13-19)15-32)43-24-7-8-39(27(41)16-40)17-29(24,30)31;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30/h3-6,13-14,16,19,23,27H,7-12,17-18H2,1-2H3,(H,34,35,38,39);2*3-6,13-14,18,24,40H,7-12,16-17H2,1-2H3,(H,33,34,35,36);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35)/t23-,27+;24-;;/m10../s1
InChIKeyFUCHFDXCQKAVLT-HKNXUTJPSA-N
MW2352.53 g/mol
LogP12.26
Rot. Bonds31

About 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 158142378) has the molecular formula C117H129F7N34O13 and a molecular weight of 2352.53 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID158142378
Molecular FormulaC117H129F7N34O13
Molecular Weight2352.53 g/mol
Exact Mass2351.04
IUPAC Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)C5=CN=NC5)C[C@H]4F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H33FN10O3.2C29H32F2N8O4.C28H32F2N8O2/c1-40-9-11-41(12-10-40)25-4-6-28(39-30(25)44-2)38-29-14-24(34-19-35-29)20-3-5-26(21(13-20)15-33)45-27-7-8-42(18-23(27)32)31(43)22-16-36-37-17-22;2*1-37-9-11-38(12-10-37)22-4-6-25(36-28(22)42-2)35-26-14-21(33-18-34-26)19-3-5-23(20(13-19)15-32)43-24-7-8-39(27(41)16-40)17-29(24,30)31;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30/h3-6,13-14,16,19,23,27H,7-12,17-18H2,1-2H3,(H,34,35,38,39);2*3-6,13-14,18,24,40H,7-12,16-17H2,1-2H3,(H,33,34,35,36);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35)/t23-,27+;24-;;/m10../s1
InChIKeyFUCHFDXCQKAVLT-HKNXUTJPSA-N
XLogP12.26
TPSA527.07 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds31
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002352.53
LogP ≤ 512.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 158142378) is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)C5=CN=NC5)C[C@H]4F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is FUCHFDXCQKAVLT-HKNXUTJPSA-N. The full InChI is InChI=1S/C31H33FN10O3.2C29H32F2N8O4.C28H32F2N8O2/c1-40-9-11-41(12-10-40)25-4-6-28(39-30(25)44-2)38-29-14-24(34-19-35-29)20-3-5-26(21(13-20)15-33)45-27-7-8-42(18-23(27)32)31(43)22-16-36-37-17-22;2*1-37-9-11-38(12-10-37)22-4-6-25(36-28(22)42-2)35-26-14-21(33-18-34-26)19-3-5-23(20(13-19)15-32)43-24-7-8-39(27(41)16-40)17-29(24,30)31;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30/h3-6,13-14,16,19,23,27H,7-12,17-18H2,1-2H3,(H,34,35,38,39);2*3-6,13-14,18,24,40H,7-12,16-17H2,1-2H3,(H,33,34,35,36);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35)/t23-,27+;24-;;/m10../s1.
What are the key properties of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2352.53 g/mol, XLogP of 12.26, 31 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 158142378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).