6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C28H33N9O3 — CID 176966930

About 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 176966930) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 176966930
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1ccc(C(=O)N(C)C)cn1
• InChI: InChI=1S/C28H33N9O3/c1-5-10-36-27(40)22-17-30-28(32-25(22)37(36)24-9-6-19(16-29-24)26(39)33(2)3)31-21-7-8-23(20(15-21)18-38)35-13-11-34(4)12-14-35/h5-9,15-17,38H,1,10-14,18H2,2-4H3,(H,30,31,32)
• InChIKey: UKBVNSRSRNWMGE-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 176966930) is 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1ccc(C(=O)N(C)C)cn1.

What is the InChIKey of 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is UKBVNSRSRNWMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-5-10-36-27(40)22-17-30-28(32-25(22)37(36)24-9-6-19(16-29-24)26(39)33(2)3)31-21-7-8-23(20(15-21)18-38)35-13-11-34(4)12-14-35/h5-9,15-17,38H,1,10-14,18H2,2-4H3,(H,30,31,32).

What are the key properties of 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 176966930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).