3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile

C28H35ClN8O2 — CID 134177468

About 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile

3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 134177468) has the molecular formula C28H35ClN8O2 and a molecular weight of 551.10 g/mol. Its IUPAC name is 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile
• PubChem CID: 134177468
• Molecular Formula: C28H35ClN8O2
• Molecular Weight: 551.10 g/mol
• Exact Mass: 550.26
• IUPAC Name: 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile
• SMILES: CCOCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(CCC#N)CC5)c4[nH]3)cc2)CC1=O
• InChI: InChI=1S/C28H35ClN8O2/c1-2-39-17-16-36-14-15-37(19-24(36)38)22-6-4-20(5-7-22)27-33-26-25(23(29)18-31-28(26)34-27)32-21-8-12-35(13-9-21)11-3-10-30/h4-7,18,21H,2-3,8-9,11-17,19H2,1H3,(H2,31,32,33,34)
• InChIKey: MSEPQEJHEJCHQQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.10
LogP ≤ 5	3.75
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 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile?

The IUPAC name of 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile (CID 134177468) is 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile is CCOCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(CCC#N)CC5)c4[nH]3)cc2)CC1=O.

What is the InChIKey of 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile?

The InChIKey is MSEPQEJHEJCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O2/c1-2-39-17-16-36-14-15-37(19-24(36)38)22-6-4-20(5-7-22)27-33-26-25(23(29)18-31-28(26)34-27)32-21-8-12-35(13-9-21)11-3-10-30/h4-7,18,21H,2-3,8-9,11-17,19H2,1H3,(H2,31,32,33,34).

What are the key properties of 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile?

3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 551.10 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-chloro-2-[4-[4-(2-ethoxyethyl)-3-oxopiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 134177468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).