2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C33H34FN9S — CID 163239614

IUPAC2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(-c3cnc(N4CCC(NC5CCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C33H34FN9S/c1-3-27-31(41(2)33-40-30(28(17-35)44-33)21-7-10-24(34)11-8-21)43-20-22(9-12-29(43)39-27)23-18-36-32(37-19-23)42-15-13-26(14-16-42)38-25-5-4-6-25/h7-12,18-20,25-26,38H,3-6,13-16H2,1-2H3
InChIKeyPXBSTACWLGDFET-UHFFFAOYSA-N
MW607.76 g/mol
LogP6.37
Rot. Bonds8

About 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239614) has the molecular formula C33H34FN9S and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID163239614
Molecular FormulaC33H34FN9S
Molecular Weight607.76 g/mol
Exact Mass607.26
IUPAC Name2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(-c3cnc(N4CCC(NC5CCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C33H34FN9S/c1-3-27-31(41(2)33-40-30(28(17-35)44-33)21-7-10-24(34)11-8-21)43-20-22(9-12-29(43)39-27)23-18-36-32(37-19-23)42-15-13-26(14-16-42)38-25-5-4-6-25/h7-12,18-20,25-26,38H,3-6,13-16H2,1-2H3
InChIKeyPXBSTACWLGDFET-UHFFFAOYSA-N
XLogP6.37
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239614) is 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(N4CCC(NC5CCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PXBSTACWLGDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9S/c1-3-27-31(41(2)33-40-30(28(17-35)44-33)21-7-10-24(34)11-8-21)43-20-22(9-12-29(43)39-27)23-18-36-32(37-19-23)42-15-13-26(14-16-42)38-25-5-4-6-25/h7-12,18-20,25-26,38H,3-6,13-16H2,1-2H3.
What are the key properties of 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 607.76 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).