(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine

C27H29ClN4O2 — CID 135281473

IUPAC(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O2/c1-18-4-6-19(7-5-18)15-29-20-8-10-31(16-20)21-9-11-32-17-24(30-27(32)12-21)22-13-23(28)26(34-3)14-25(22)33-2/h4-7,9,11-14,17,20,29H,8,10,15-16H2,1-3H3/t20-/m0/s1
InChIKeyUDTCXISQUPBPSU-FQEVSTJZSA-N
MW477.01 g/mol
LogP5.35
Rot. Bonds7

About (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 135281473) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
PubChem CID135281473
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O2/c1-18-4-6-19(7-5-18)15-29-20-8-10-31(16-20)21-9-11-32-17-24(30-27(32)12-21)22-13-23(28)26(34-3)14-25(22)33-2/h4-7,9,11-14,17,20,29H,8,10,15-16H2,1-3H3/t20-/m0/s1
InChIKeyUDTCXISQUPBPSU-FQEVSTJZSA-N
XLogP5.35
TPSA51.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine (CID 135281473) is (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine is COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is UDTCXISQUPBPSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-18-4-6-19(7-5-18)15-29-20-8-10-31(16-20)21-9-11-32-17-24(30-27(32)12-21)22-13-23(28)26(34-3)14-25(22)33-2/h4-7,9,11-14,17,20,29H,8,10,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 477.01 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 135281473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).