6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

C28H35ClN8S — CID 134177406

About 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177406) has the molecular formula C28H35ClN8S and a molecular weight of 551.16 g/mol. Its IUPAC name is 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177406
• Molecular Formula: C28H35ClN8S
• Molecular Weight: 551.16 g/mol
• Exact Mass: 550.24
• IUPAC Name: 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: CCN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N5CCN(Cc6nccs6)C(C)C5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C28H35ClN8S/c1-3-35-11-8-21(9-12-35)32-25-23(29)16-31-28-26(25)33-27(34-28)20-4-6-22(7-5-20)37-14-13-36(19(2)17-37)18-24-30-10-15-38-24/h4-7,10,15-16,19,21H,3,8-9,11-14,17-18H2,1-2H3,(H2,31,32,33,34)
• InChIKey: NQPWSWPGABSWMS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.16
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177406) is 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is CCN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N5CCN(Cc6nccs6)C(C)C5)cc4)[nH]c23)CC1.

What is the InChIKey of 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The InChIKey is NQPWSWPGABSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8S/c1-3-35-11-8-21(9-12-35)32-25-23(29)16-31-28-26(25)33-27(34-28)20-4-6-22(7-5-20)37-14-13-36(19(2)17-37)18-24-30-10-15-38-24/h4-7,10,15-16,19,21H,3,8-9,11-14,17-18H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 551.16 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).