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

C27H33ClN8S — CID 134176952

About 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[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-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134176952) has the molecular formula C27H33ClN8S and a molecular weight of 537.14 g/mol. Its IUPAC name is 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[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-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134176952
• Molecular Formula: C27H33ClN8S
• Molecular Weight: 537.14 g/mol
• Exact Mass: 536.22
• IUPAC Name: 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[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)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C27H33ClN8S/c1-2-34-10-7-20(8-11-34)31-24-22(28)17-30-27-25(24)32-26(33-27)19-3-5-21(6-4-19)36-14-12-35(13-15-36)18-23-29-9-16-37-23/h3-6,9,16-17,20H,2,7-8,10-15,18H2,1H3,(H2,30,31,32,33)
• InChIKey: XJDQNDJFZBAFGS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.14
LogP ≤ 5	4.95
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-[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-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134176952) is 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[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-[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-[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)CC5)cc4)[nH]c23)CC1.

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

The InChIKey is XJDQNDJFZBAFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8S/c1-2-34-10-7-20(8-11-34)31-24-22(28)17-30-27-25(24)32-26(33-27)19-3-5-21(6-4-19)36-14-12-35(13-15-36)18-23-29-9-16-37-23/h3-6,9,16-17,20H,2,7-8,10-15,18H2,1H3,(H2,30,31,32,33).

What are the key properties of 6-chloro-N-(1-ethylpiperidin-4-yl)-2-[4-[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-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 537.14 g/mol, XLogP of 4.95, 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-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134176952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).