2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

C29H35Cl3N6O2 — CID 68764132

About 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 68764132) has the molecular formula C29H35Cl3N6O2 and a molecular weight of 606.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
• PubChem CID: 68764132
• Molecular Formula: C29H35Cl3N6O2
• Molecular Weight: 606.00 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
• SMILES: COc1n[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CNC(C)C)c4ccc(Cl)cc4)CC3)c12.Cl.Cl
• InChI: InChI=1S/C29H33ClN6O2.2ClH/c1-19(2)31-18-24(21-9-11-22(30)12-10-21)29(37)36-15-13-35(14-16-36)26-23(20-7-5-4-6-8-20)17-32-27-25(26)28(38-3)34-33-27;;/h4-12,17,19,24,31H,13-16,18H2,1-3H3,(H,32,33,34);2*1H
• InChIKey: DCJKNDLYTWVOTF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?

The IUPAC name of 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 68764132) is 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?

The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is COc1n[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CNC(C)C)c4ccc(Cl)cc4)CC3)c12.Cl.Cl.

What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?

The InChIKey is DCJKNDLYTWVOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2.2ClH/c1-19(2)31-18-24(21-9-11-22(30)12-10-21)29(37)36-15-13-35(14-16-36)26-23(20-7-5-4-6-8-20)17-32-27-25(26)28(38-3)34-33-27;;/h4-12,17,19,24,31H,13-16,18H2,1-3H3,(H,32,33,34);2*1H.

What are the key properties of 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?

2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 606.00 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[4-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 68764132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).