1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C29H34F3N7O — CID 164918269

IUPAC1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3(C#N)CC3)c(N3CCN(C(C)C)CC3)nc2n1
InChIInChI=1S/C29H34F3N7O/c1-17(2)38-10-12-39(13-11-38)27-23(28(15-33)8-9-28)14-21-25(35-19(4)36-26(21)37-27)34-18(3)20-6-5-7-22(24(20)30)29(31,32)16-40/h5-7,14,17-18,40H,8-13,16H2,1-4H3,(H,34,35,36,37)/t18-/m1/s1
InChIKeyASWAYTHIGITMJG-GOSISDBHSA-N
MW553.63 g/mol
LogP4.82
Rot. Bonds8

About 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918269) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164918269
Molecular FormulaC29H34F3N7O
Molecular Weight553.63 g/mol
Exact Mass553.28
IUPAC Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3(C#N)CC3)c(N3CCN(C(C)C)CC3)nc2n1
InChIInChI=1S/C29H34F3N7O/c1-17(2)38-10-12-39(13-11-38)27-23(28(15-33)8-9-28)14-21-25(35-19(4)36-26(21)37-27)34-18(3)20-6-5-7-22(24(20)30)29(31,32)16-40/h5-7,14,17-18,40H,8-13,16H2,1-4H3,(H,34,35,36,37)/t18-/m1/s1
InChIKeyASWAYTHIGITMJG-GOSISDBHSA-N
XLogP4.82
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918269) is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3(C#N)CC3)c(N3CCN(C(C)C)CC3)nc2n1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is ASWAYTHIGITMJG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-17(2)38-10-12-39(13-11-38)27-23(28(15-33)8-9-28)14-21-25(35-19(4)36-26(21)37-27)34-18(3)20-6-5-7-22(24(20)30)29(31,32)16-40/h5-7,14,17-18,40H,8-13,16H2,1-4H3,(H,34,35,36,37)/t18-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 553.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).