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

C₃₁H₃₇ClN₈ — CID 134177426

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

6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177426) has the molecular formula C₃₁H₃₇ClN₈ and a molecular weight of 557.15 g/mol. Its IUPAC name is 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177426
• Molecular Formula: C₃₁H₃₇ClN₈
• Molecular Weight: 557.15 g/mol
• Exact Mass: 556.28
• IUPAC Name: 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: Clc1cnc2nc(-c3ccc(N4CCN(Cc5cccnc5)CC4)cc3)[nH]c2c1NC1CCN(CC2CC2)CC1
• InChI: InChI=1S/C31H37ClN8/c32-27-19-34-31-29(28(27)35-25-9-12-38(13-10-25)20-22-3-4-22)36-30(37-31)24-5-7-26(8-6-24)40-16-14-39(15-17-40)21-23-2-1-11-33-18-23/h1-2,5-8,11,18-19,22,25H,3-4,9-10,12-17,20-21H2,(H2,34,35,36,37)
• InChIKey: HIEADEUZLUUKIJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177426) is 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is Clc1cnc2nc(-c3ccc(N4CCN(Cc5cccnc5)CC4)cc3)[nH]c2c1NC1CCN(CC2CC2)CC1.

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

The InChIKey is HIEADEUZLUUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN8/c32-27-19-34-31-29(28(27)35-25-9-12-38(13-10-25)20-22-3-4-22)36-30(37-31)24-5-7-26(8-6-24)40-16-14-39(15-17-40)21-23-2-1-11-33-18-23/h1-2,5-8,11,18-19,22,25H,3-4,9-10,12-17,20-21H2,(H2,34,35,36,37).

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

6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 557.15 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134177426 — identifiers, structure, computed properties (public domain)

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