N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

C63H72N16O6 — CID 145207960

About N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 145207960) has the molecular formula C63H72N16O6 and a molecular weight of 1149.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• PubChem CID: 145207960
• Molecular Formula: C63H72N16O6
• Molecular Weight: 1149.38 g/mol
• Exact Mass: 1148.58
• IUPAC Name: N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N3CCN(C)CC3)C4(C)C)c2)cc1.C=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)NC(CN(C)C)c3ccccc3)C4(C)C)c2)c1
• InChI: InChI=1S/C34H38N8O3.C29H34N8O3/c1-6-29(43)35-24-15-10-14-23(18-24)32(44)37-26-17-11-16-25(19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-12-8-7-9-13-22;1-5-24(38)30-20-11-9-19(10-12-20)27(39)32-22-8-6-7-21(17-22)31-26-23-18-37(29(2,3)25(23)33-34-26)28(40)36-15-13-35(4)14-16-36/h6-19,28H,1,20-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40);5-12,17H,1,13-16,18H2,2-4H3,(H,30,38)(H,32,39)(H2,31,33,34)
• InChIKey: KIEMJGBSUSJWIA-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.38
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 145207960) is N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The canonical SMILES for N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N3CCN(C)CC3)C4(C)C)c2)cc1.C=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)NC(CN(C)C)c3ccccc3)C4(C)C)c2)c1.

What is the InChIKey of N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The InChIKey is KIEMJGBSUSJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3.C29H34N8O3/c1-6-29(43)35-24-15-10-14-23(18-24)32(44)37-26-17-11-16-25(19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-12-8-7-9-13-22;1-5-24(38)30-20-11-9-19(10-12-20)27(39)32-22-8-6-7-21(17-22)31-26-23-18-37(29(2,3)25(23)33-34-26)28(40)36-15-13-35(4)14-16-36/h6-19,28H,1,20-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40);5-12,17H,1,13-16,18H2,2-4H3,(H,30,38)(H,32,39)(H2,31,33,34).

What are the key properties of N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 1149.38 g/mol, XLogP of 9.54, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 145207960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).