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

C31H33F2N9O — CID 118164284

IUPAC3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCN(Cc2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1
InChIInChI=1S/C31H33F2N9O/c1-39-13-15-40(16-14-39)18-21-4-6-22(7-5-21)29-28(33)31(36-24-3-2-12-41(20-24)27(43)10-11-34)38-30(37-29)25-17-35-26-9-8-23(32)19-42(25)26/h4-9,17,19,24H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38)
InChIKeyILXDXVVELFLDGP-UHFFFAOYSA-N
MW585.66 g/mol
LogP3.80
Rot. Bonds7

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

3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118164284) has the molecular formula C31H33F2N9O and a molecular weight of 585.66 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118164284
Molecular FormulaC31H33F2N9O
Molecular Weight585.66 g/mol
Exact Mass585.28
IUPAC Name3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCN(Cc2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1
InChIInChI=1S/C31H33F2N9O/c1-39-13-15-40(16-14-39)18-21-4-6-22(7-5-21)29-28(33)31(36-24-3-2-12-41(20-24)27(43)10-11-34)38-30(37-29)25-17-35-26-9-8-23(32)19-42(25)26/h4-9,17,19,24H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38)
InChIKeyILXDXVVELFLDGP-UHFFFAOYSA-N
XLogP3.80
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]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-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118164284) is 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCN(Cc2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1.
What is the InChIKey of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ILXDXVVELFLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N9O/c1-39-13-15-40(16-14-39)18-21-4-6-22(7-5-21)29-28(33)31(36-24-3-2-12-41(20-24)27(43)10-11-34)38-30(37-29)25-17-35-26-9-8-23(32)19-42(25)26/h4-9,17,19,24H,2-3,10,12-16,18,20H2,1H3,(H,36,37,38).
What are the key properties of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 585.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118164284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).