methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate

C32H35ClN8O3 — CID 165133125

IUPACmethyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)ncn4)nc23)CCN1C
InChIInChI=1S/C32H35ClN8O3/c1-39-8-9-40(17-27(39)32(43)44-2)26-11-21(19-6-7-19)15-41-16-23(37-30(26)41)14-34-28-13-29(36-18-35-28)38-31(42)25-12-24(25)20-4-3-5-22(33)10-20/h3-5,10-11,13,15-16,18-19,24-25,27H,6-9,12,14,17H2,1-2H3,(H2,34,35,36,38,42)/t24-,25+,27?/m1/s1
InChIKeyQEMZRBUFSRGSLJ-SDVJBAMBSA-N
MW615.14 g/mol
LogP4.30
Rot. Bonds9

About methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate

methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate (PubChem CID 165133125) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate
PubChem CID165133125
Molecular FormulaC32H35ClN8O3
Molecular Weight615.14 g/mol
Exact Mass614.25
IUPAC Namemethyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)ncn4)nc23)CCN1C
InChIInChI=1S/C32H35ClN8O3/c1-39-8-9-40(17-27(39)32(43)44-2)26-11-21(19-6-7-19)15-41-16-23(37-30(26)41)14-34-28-13-29(36-18-35-28)38-31(42)25-12-24(25)20-4-3-5-22(33)10-20/h3-5,10-11,13,15-16,18-19,24-25,27H,6-9,12,14,17H2,1-2H3,(H2,34,35,36,38,42)/t24-,25+,27?/m1/s1
InChIKeyQEMZRBUFSRGSLJ-SDVJBAMBSA-N
XLogP4.30
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate with MolForge

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Related Compounds

trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 175616674
(1S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 165132862
trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 165132160
2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774625
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 171473406
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 165131489
2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-methyl-3-oxomorpholin-4-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774597
formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 175784658
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxamide
CID 165133543
N-[6-[[8-(azetidin-3-yloxy)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 171758423
2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774731
(1S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165131577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate (CID 165133125) is methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate is COC(=O)C1CN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)ncn4)nc23)CCN1C.
What is the InChIKey of methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate?
The InChIKey is QEMZRBUFSRGSLJ-SDVJBAMBSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-39-8-9-40(17-27(39)32(43)44-2)26-11-21(19-6-7-19)15-41-16-23(37-30(26)41)14-34-28-13-29(36-18-35-28)38-31(42)25-12-24(25)20-4-3-5-22(33)10-20/h3-5,10-11,13,15-16,18-19,24-25,27H,6-9,12,14,17H2,1-2H3,(H2,34,35,36,38,42)/t24-,25+,27?/m1/s1.
What are the key properties of methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate?
methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate has a molecular weight of 615.14 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[[6-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1-methylpiperazine-2-carboxylate is sourced from PubChem (CID 165133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).