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

C30H40ClN9O — CID 134176940

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

2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol (PubChem CID 134176940) has the molecular formula C30H40ClN9O and a molecular weight of 578.17 g/mol. Its IUPAC name is 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol
• PubChem CID: 134176940
• Molecular Formula: C30H40ClN9O
• Molecular Weight: 578.17 g/mol
• Exact Mass: 577.30
• IUPAC Name: 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol
• SMILES: Cc1nn(C)c(C)c1CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N5CCN(CCO)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C30H40ClN9O/c1-20-25(21(2)37(3)36-20)19-39-10-8-23(9-11-39)33-27-26(31)18-32-30-28(27)34-29(35-30)22-4-6-24(7-5-22)40-14-12-38(13-15-40)16-17-41/h4-7,18,23,41H,8-17,19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: CRNQLRKTYIIEDH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 101.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.17
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol (CID 134176940) is 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol is Cc1nn(C)c(C)c1CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N5CCN(CCO)CC5)cc4)[nH]c23)CC1.

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

The InChIKey is CRNQLRKTYIIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN9O/c1-20-25(21(2)37(3)36-20)19-39-10-8-23(9-11-39)33-27-26(31)18-32-30-28(27)34-29(35-30)22-4-6-24(7-5-22)40-14-12-38(13-15-40)16-17-41/h4-7,18,23,41H,8-17,19H2,1-3H3,(H2,32,33,34,35).

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

2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol has a molecular weight of 578.17 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-chloro-7-[[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134176940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).