4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one

C33H40ClN7O3 — CID 134177001

About 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one

4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one (PubChem CID 134177001) has the molecular formula C33H40ClN7O3 and a molecular weight of 618.18 g/mol. Its IUPAC name is 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one
• PubChem CID: 134177001
• Molecular Formula: C33H40ClN7O3
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.29
• IUPAC Name: 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one
• SMILES: COCCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(Cc6ccc(OC)cc6)CC5)c4[nH]3)cc2)CC1=O
• InChI: InChI=1S/C33H40ClN7O3/c1-43-19-3-14-40-17-18-41(22-29(40)42)26-8-6-24(7-9-26)32-37-31-30(28(34)20-35-33(31)38-32)36-25-12-15-39(16-13-25)21-23-4-10-27(44-2)11-5-23/h4-11,20,25H,3,12-19,21-22H2,1-2H3,(H2,35,36,37,38)
• InChIKey: ZXJYTKTZYLDNIU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	5.05
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one?

The IUPAC name of 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one (CID 134177001) is 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one.

What is the SMILES notation for 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one?

The canonical SMILES for 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one is COCCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(Cc6ccc(OC)cc6)CC5)c4[nH]3)cc2)CC1=O.

What is the InChIKey of 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one?

The InChIKey is ZXJYTKTZYLDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O3/c1-43-19-3-14-40-17-18-41(22-29(40)42)26-8-6-24(7-9-26)32-37-31-30(28(34)20-35-33(31)38-32)36-25-12-15-39(16-13-25)21-23-4-10-27(44-2)11-5-23/h4-11,20,25H,3,12-19,21-22H2,1-2H3,(H2,35,36,37,38).

What are the key properties of 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one?

4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one has a molecular weight of 618.18 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(3-methoxypropyl)piperazin-2-one is sourced from PubChem (CID 134177001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).