2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C33H37F2N7O5 — CID 121262208

IUPAC2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39)/t21-,29-/m0/s1
InChIKeyWXBMZEDBGWIRML-LGGPFLRQSA-N
MW649.70 g/mol
LogP3.28
Rot. Bonds9

About 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262208) has the molecular formula C33H37F2N7O5 and a molecular weight of 649.70 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262208
Molecular FormulaC33H37F2N7O5
Molecular Weight649.70 g/mol
Exact Mass649.28
IUPAC Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39)/t21-,29-/m0/s1
InChIKeyWXBMZEDBGWIRML-LGGPFLRQSA-N
XLogP3.28
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262208) is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is WXBMZEDBGWIRML-LGGPFLRQSA-N. The full InChI is InChI=1S/C33H37F2N7O5/c1-21(43)32(44)42-10-8-29(33(34,35)20-42)47-27-6-3-22(15-23(27)17-36)31-37-9-7-30(39-31)38-24-4-5-26(28(16-24)45-2)41-13-11-40(12-14-41)25-18-46-19-25/h3-7,9,15-16,21,25,29,43H,8,10-14,18-20H2,1-2H3,(H,37,38,39)/t21-,29-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 649.70 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).