2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C32H33F2N9O4 — CID 138561161

IUPAC2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CC#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H33F2N9O4/c1-45-30-25(42-14-12-41(13-15-42)23-18-46-19-23)3-5-28(39-30)40-31-37-10-7-24(38-31)21-2-4-26(22(16-21)17-36)47-27-8-11-43(20-32(27,33)34)29(44)6-9-35/h2-5,7,10,16,23,27H,6,8,11-15,18-20H2,1H3,(H,37,38,39,40)
InChIKeyRMCQSWUCHKTJLI-UHFFFAOYSA-N
MW645.67 g/mol
LogP3.21
Rot. Bonds9

About 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561161) has the molecular formula C32H33F2N9O4 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561161
Molecular FormulaC32H33F2N9O4
Molecular Weight645.67 g/mol
Exact Mass645.26
IUPAC Name2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CC#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H33F2N9O4/c1-45-30-25(42-14-12-41(13-15-42)23-18-46-19-23)3-5-28(39-30)40-31-37-10-7-24(38-31)21-2-4-26(22(16-21)17-36)47-27-8-11-43(20-32(27,33)34)29(44)6-9-35/h2-5,7,10,16,23,27H,6,8,11-15,18-20H2,1H3,(H,37,38,39,40)
InChIKeyRMCQSWUCHKTJLI-UHFFFAOYSA-N
XLogP3.21
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561161) is 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CC#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is RMCQSWUCHKTJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N9O4/c1-45-30-25(42-14-12-41(13-15-42)23-18-46-19-23)3-5-28(39-30)40-31-37-10-7-24(38-31)21-2-4-26(22(16-21)17-36)47-27-8-11-43(20-32(27,33)34)29(44)6-9-35/h2-5,7,10,16,23,27H,6,8,11-15,18-20H2,1H3,(H,37,38,39,40).
What are the key properties of 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 645.67 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).