2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine

C31H35ClN8 — CID 135024453

IUPAC2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine
SMILESCC(C)(C)n1nnnc1C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C31H35ClN8/c1-31(2,3)40-30(36-37-38-40)28(33-25-18-16-23(32)17-19-25)22-14-12-21(13-15-22)27-29(34-24-9-5-4-6-10-24)39-20-8-7-11-26(39)35-27/h7-8,11-20,24,28,33-34H,4-6,9-10H2,1-3H3
InChIKeyHRXWSKJMCYWNRB-UHFFFAOYSA-N
MW555.13 g/mol
LogP7.34
Rot. Bonds7

About 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine

2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine (PubChem CID 135024453) has the molecular formula C31H35ClN8 and a molecular weight of 555.13 g/mol. Its IUPAC name is 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound Name2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine
PubChem CID135024453
Molecular FormulaC31H35ClN8
Molecular Weight555.13 g/mol
Exact Mass554.27
IUPAC Name2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine
SMILESCC(C)(C)n1nnnc1C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C31H35ClN8/c1-31(2,3)40-30(36-37-38-40)28(33-25-18-16-23(32)17-19-25)22-14-12-21(13-15-22)27-29(34-24-9-5-4-6-10-24)39-20-8-7-11-26(39)35-27/h7-8,11-20,24,28,33-34H,4-6,9-10H2,1-3H3
InChIKeyHRXWSKJMCYWNRB-UHFFFAOYSA-N
XLogP7.34
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.13
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine?
The IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine (CID 135024453) is 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine is CC(C)(C)n1nnnc1C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1.
What is the InChIKey of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine?
The InChIKey is HRXWSKJMCYWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8/c1-31(2,3)40-30(36-37-38-40)28(33-25-18-16-23(32)17-19-25)22-14-12-21(13-15-22)27-29(34-24-9-5-4-6-10-24)39-20-8-7-11-26(39)35-27/h7-8,11-20,24,28,33-34H,4-6,9-10H2,1-3H3.
What are the key properties of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine?
2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine has a molecular weight of 555.13 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-chloroanilino)methyl]phenyl]-N-cyclohexylimidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 135024453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).