3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C31H33F2N9O2 — CID 118164318

IUPAC3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C31H33F2N9O2/c1-44-24-7-4-21(5-8-24)18-39-13-15-40(16-14-39)31-28(33)30(36-23-3-2-12-41(20-23)27(43)10-11-34)37-29(38-31)25-17-35-26-9-6-22(32)19-42(25)26/h4-9,17,19,23H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38)/t23-/m1/s1
InChIKeyUQJNQEAZFKZZII-HSZRJFAPSA-N
MW601.66 g/mol
LogP3.72
Rot. Bonds8

About 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118164318) has the molecular formula C31H33F2N9O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118164318
Molecular FormulaC31H33F2N9O2
Molecular Weight601.66 g/mol
Exact Mass601.27
IUPAC Name3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C31H33F2N9O2/c1-44-24-7-4-21(5-8-24)18-39-13-15-40(16-14-39)31-28(33)30(36-23-3-2-12-41(20-23)27(43)10-11-34)37-29(38-31)25-17-35-26-9-6-22(32)19-42(25)26/h4-9,17,19,23H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38)/t23-/m1/s1
InChIKeyUQJNQEAZFKZZII-HSZRJFAPSA-N
XLogP3.72
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-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-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118164318) is 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is COc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is UQJNQEAZFKZZII-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33F2N9O2/c1-44-24-7-4-21(5-8-24)18-39-13-15-40(16-14-39)31-28(33)30(36-23-3-2-12-41(20-23)27(43)10-11-34)37-29(38-31)25-17-35-26-9-6-22(32)19-42(25)26/h4-9,17,19,23H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 601.66 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118164318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).