3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C39H43FN10O — CID 118140440

IUPAC3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(N(C)C)cc(C2CCN(Cc3ccc(-c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)cc3)CC2)n1
InChIInChI=1S/C39H43FN10O/c1-26-21-31(47(2)3)22-33(43-26)28-14-19-48(20-15-28)24-27-9-11-29(12-10-27)37-36(40)39(44-30-7-6-17-49(25-30)35(51)13-16-41)46-38(45-37)32-23-42-50-18-5-4-8-34(32)50/h4-5,8-12,18,21-23,28,30H,6-7,13-15,17,19-20,24-25H2,1-3H3,(H,44,45,46)/t30-/m1/s1
InChIKeyRPXXLZYDSLSHSS-SSEXGKCCSA-N
MW686.84 g/mol
LogP6.06
Rot. Bonds9

About 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140440) has the molecular formula C39H43FN10O and a molecular weight of 686.84 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140440
Molecular FormulaC39H43FN10O
Molecular Weight686.84 g/mol
Exact Mass686.36
IUPAC Name3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(N(C)C)cc(C2CCN(Cc3ccc(-c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)cc3)CC2)n1
InChIInChI=1S/C39H43FN10O/c1-26-21-31(47(2)3)22-33(43-26)28-14-19-48(20-15-28)24-27-9-11-29(12-10-27)37-36(40)39(44-30-7-6-17-49(25-30)35(51)13-16-41)46-38(45-37)32-23-42-50-18-5-4-8-34(32)50/h4-5,8-12,18,21-23,28,30H,6-7,13-15,17,19-20,24-25H2,1-3H3,(H,44,45,46)/t30-/m1/s1
InChIKeyRPXXLZYDSLSHSS-SSEXGKCCSA-N
XLogP6.06
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140440) is 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(N(C)C)cc(C2CCN(Cc3ccc(-c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)cc3)CC2)n1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is RPXXLZYDSLSHSS-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H43FN10O/c1-26-21-31(47(2)3)22-33(43-26)28-14-19-48(20-15-28)24-27-9-11-29(12-10-27)37-36(40)39(44-30-7-6-17-49(25-30)35(51)13-16-41)46-38(45-37)32-23-42-50-18-5-4-8-34(32)50/h4-5,8-12,18,21-23,28,30H,6-7,13-15,17,19-20,24-25H2,1-3H3,(H,44,45,46)/t30-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 686.84 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[[4-[4-(dimethylamino)-6-methyl-2-pyridinyl]piperidin-1-yl]methyl]phenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).