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

C28H32FN11O — CID 118140600

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1
InChIInChI=1S/C28H32FN11O/c1-36-12-9-31-23(36)19-37-13-15-38(16-14-37)28-25(29)27(33-20-5-4-10-39(18-20)24(41)7-8-30)34-26(35-28)21-17-32-40-11-3-2-6-22(21)40/h2-3,6,9,11-12,17,20H,4-5,7,10,13-16,18-19H2,1H3,(H,33,34,35)/t20-/m1/s1
InChIKeyCNSRWSSTZZMAAF-HXUWFJFHSA-N
MW557.64 g/mol
LogP2.30
Rot. Bonds7

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

3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140600) has the molecular formula C28H32FN11O and a molecular weight of 557.64 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140600
Molecular FormulaC28H32FN11O
Molecular Weight557.64 g/mol
Exact Mass557.28
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1
InChIInChI=1S/C28H32FN11O/c1-36-12-9-31-23(36)19-37-13-15-38(16-14-37)28-25(29)27(33-20-5-4-10-39(18-20)24(41)7-8-30)34-26(35-28)21-17-32-40-11-3-2-6-22(21)40/h2-3,6,9,11-12,17,20H,4-5,7,10,13-16,18-19H2,1H3,(H,33,34,35)/t20-/m1/s1
InChIKeyCNSRWSSTZZMAAF-HXUWFJFHSA-N
XLogP2.30
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140600) is 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-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-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cn1ccnc1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is CNSRWSSTZZMAAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32FN11O/c1-36-12-9-31-23(36)19-37-13-15-38(16-14-37)28-25(29)27(33-20-5-4-10-39(18-20)24(41)7-8-30)34-26(35-28)21-17-32-40-11-3-2-6-22(21)40/h2-3,6,9,11-12,17,20H,4-5,7,10,13-16,18-19H2,1H3,(H,33,34,35)/t20-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 557.64 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).