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

C27H29ClN4O3 — CID 140914730

IUPAC[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(CO)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O3/c1-35-26-10-20(17-34)23(12-24(26)28)25-15-32-9-7-22(11-27(32)30-25)31-8-6-21(14-31)29-13-18-2-4-19(16-33)5-3-18/h2-5,7,9-12,15,21,29,33-34H,6,8,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyPWLKSKNRBRIFSN-NRFANRHFSA-N
MW493.01 g/mol
LogP4.02
Rot. Bonds8

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

[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol (PubChem CID 140914730) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
PubChem CID140914730
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(CO)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O3/c1-35-26-10-20(17-34)23(12-24(26)28)25-15-32-9-7-22(11-27(32)30-25)31-8-6-21(14-31)29-13-18-2-4-19(16-33)5-3-18/h2-5,7,9-12,15,21,29,33-34H,6,8,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyPWLKSKNRBRIFSN-NRFANRHFSA-N
XLogP4.02
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [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) is [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(CO)cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol?
The InChIKey is PWLKSKNRBRIFSN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-35-26-10-20(17-34)23(12-24(26)28)25-15-32-9-7-22(11-27(32)30-25)31-8-6-21(14-31)29-13-18-2-4-19(16-33)5-3-18/h2-5,7,9-12,15,21,29,33-34H,6,8,13-14,16-17H2,1H3/t21-/m0/s1.
What are the key properties of [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol?
[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol has a molecular weight of 493.01 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 140914730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).