1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H23F2N5O2 — CID 164919119

IUPAC1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H23F2N5O2/c1-13(15-5-4-6-16(9-15)23(24,25)12-31)27-19-17-10-18(22(11-26)7-8-22)21(32-3)30-20(17)29-14(2)28-19/h4-6,9-10,13,31H,7-8,12H2,1-3H3,(H,27,28,29,30)/t13-/m1/s1
InChIKeyBXAWJMLJBJGLJJ-CYBMUJFWSA-N
MW439.47 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164919119) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164919119
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H23F2N5O2/c1-13(15-5-4-6-16(9-15)23(24,25)12-31)27-19-17-10-18(22(11-26)7-8-22)21(32-3)30-20(17)29-14(2)28-19/h4-6,9-10,13,31H,7-8,12H2,1-3H3,(H,27,28,29,30)/t13-/m1/s1
InChIKeyBXAWJMLJBJGLJJ-CYBMUJFWSA-N
XLogP4.15
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164919119) is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[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)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1(C#N)CC1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is BXAWJMLJBJGLJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-13(15-5-4-6-16(9-15)23(24,25)12-31)27-19-17-10-18(22(11-26)7-8-22)21(32-3)30-20(17)29-14(2)28-19/h4-6,9-10,13,31H,7-8,12H2,1-3H3,(H,27,28,29,30)/t13-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 439.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164919119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).