[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol

C27H35ClN4O2 — CID 140914625

IUPAC[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H35ClN4O2/c1-18(19-6-4-3-5-7-19)29-21-8-10-31(15-21)22-9-11-32-16-25(30-27(32)13-22)23-14-24(28)26(34-2)12-20(23)17-33/h9,11-14,16,18-19,21,29,33H,3-8,10,15,17H2,1-2H3/t18?,21-/m0/s1
InChIKeyRKPMLIPUFLUIMD-ZYZRXSCRSA-N
MW483.06 g/mol
LogP5.29
Rot. Bonds7

About [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol

[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (PubChem CID 140914625) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
PubChem CID140914625
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H35ClN4O2/c1-18(19-6-4-3-5-7-19)29-21-8-10-31(15-21)22-9-11-32-16-25(30-27(32)13-22)23-14-24(28)26(34-2)12-20(23)17-33/h9,11-14,16,18-19,21,29,33H,3-8,10,15,17H2,1-2H3/t18?,21-/m0/s1
InChIKeyRKPMLIPUFLUIMD-ZYZRXSCRSA-N
XLogP5.29
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
CID 140914730
[4-chloro-5-methoxy-2-[7-[(3S)-3-(pyridin-2-ylmethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
CID 140914576
[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914450
[4-chloro-2-[7-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914446
[4-chloro-2-[7-[4-(cyclopentylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914663
[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl] formate
CID 140914849
N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide
CID 154702314
1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-N-phenylpiperidine-4-carboxamide
CID 140914841
tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 140914371
1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 135334939
2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine
CID 135335495
[4-chloro-2-[7-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914512

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The IUPAC name of [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (CID 140914625) is [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol.
What is the SMILES notation for [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The canonical SMILES for [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The InChIKey is RKPMLIPUFLUIMD-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-18(19-6-4-3-5-7-19)29-21-8-10-31(15-21)22-9-11-32-16-25(30-27(32)13-22)23-14-24(28)26(34-2)12-20(23)17-33/h9,11-14,16,18-19,21,29,33H,3-8,10,15,17H2,1-2H3/t18?,21-/m0/s1.
What are the key properties of [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol has a molecular weight of 483.06 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is sourced from PubChem (CID 140914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).