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

C30H34FN11O — CID 118140330

IUPAC3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)c1cc(N2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)ccn1
InChIInChI=1S/C30H34FN11O/c1-38(2)25-18-22(9-11-33-25)39-14-16-40(17-15-39)30-27(31)29(35-21-6-5-12-41(20-21)26(43)8-10-32)36-28(37-30)23-19-34-42-13-4-3-7-24(23)42/h3-4,7,9,11,13,18-19,21H,5-6,8,12,14-17,20H2,1-2H3,(H,35,36,37)/t21-/m1/s1
InChIKeyYPBDWQICWPXIOE-OAQYLSRUSA-N
MW583.68 g/mol
LogP3.03
Rot. Bonds7

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

3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140330) has the molecular formula C30H34FN11O and a molecular weight of 583.68 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-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-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140330
Molecular FormulaC30H34FN11O
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC Name3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)c1cc(N2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)ccn1
InChIInChI=1S/C30H34FN11O/c1-38(2)25-18-22(9-11-33-25)39-14-16-40(17-15-39)30-27(31)29(35-21-6-5-12-41(20-21)26(43)8-10-32)36-28(37-30)23-19-34-42-13-4-3-7-24(23)42/h3-4,7,9,11,13,18-19,21H,5-6,8,12,14-17,20H2,1-2H3,(H,35,36,37)/t21-/m1/s1
InChIKeyYPBDWQICWPXIOE-OAQYLSRUSA-N
XLogP3.03
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-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-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-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-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140330) is 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-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-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-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-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)c1cc(N2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)ccn1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is YPBDWQICWPXIOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34FN11O/c1-38(2)25-18-22(9-11-33-25)39-14-16-40(17-15-39)30-27(31)29(35-21-6-5-12-41(20-21)26(43)8-10-32)36-28(37-30)23-19-34-42-13-4-3-7-24(23)42/h3-4,7,9,11,13,18-19,21H,5-6,8,12,14-17,20H2,1-2H3,(H,35,36,37)/t21-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 583.68 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).