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

C27H35ClN4O2 — CID 135335281

IUPAC(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H35ClN4O2/c1-18(19-7-5-4-6-8-19)29-20-9-11-31(16-20)21-10-12-32-17-24(30-27(32)13-21)22-14-23(28)26(34-3)15-25(22)33-2/h10,12-15,17-20,29H,4-9,11,16H2,1-3H3/t18?,20-/m0/s1
InChIKeyUGYOGGSLGWKXKA-IJHRGXPZSA-N
MW483.06 g/mol
LogP5.81
Rot. Bonds7

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

(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine (PubChem CID 135335281) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine
PubChem CID135335281
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H35ClN4O2/c1-18(19-7-5-4-6-8-19)29-20-9-11-31(16-20)21-10-12-32-17-24(30-27(32)13-21)22-14-23(28)26(34-3)15-25(22)33-2/h10,12-15,17-20,29H,4-9,11,16H2,1-3H3/t18?,20-/m0/s1
InChIKeyUGYOGGSLGWKXKA-IJHRGXPZSA-N
XLogP5.81
TPSA51.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.81
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-(1-cyclohexylethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine (CID 135335281) is (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)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-(1-cyclohexylethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine is COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl.
What is the InChIKey of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine?
The InChIKey is UGYOGGSLGWKXKA-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-18(19-7-5-4-6-8-19)29-20-9-11-31(16-20)21-10-12-32-17-24(30-27(32)13-21)22-14-23(28)26(34-3)15-25(22)33-2/h10,12-15,17-20,29H,4-9,11,16H2,1-3H3/t18?,20-/m0/s1.
What are the key properties of (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine?
(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-cyclohexylethyl)pyrrolidin-3-amine has a molecular weight of 483.06 g/mol, XLogP of 5.81, 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-(1-cyclohexylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 135335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).