4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C26H33N9O3 — CID 155138819

About 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155138819) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155138819
• Molecular Formula: C26H33N9O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(OC)cc4N(C)C)n3)cn2)CC1
• InChI: InChI=1S/C26H33N9O3/c1-6-22(36)34-9-7-18(8-10-34)35-15-17(13-29-35)30-26-28-14-20(24(27)37)25(32-26)31-23-16(2)11-19(38-5)12-21(23)33(3)4/h6,11-15,18H,1,7-10H2,2-5H3,(H2,27,37)(H2,28,30,31,32)
• InChIKey: QTVSOMHIRWKUPT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155138819) is 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(OC)cc4N(C)C)n3)cn2)CC1.

What is the InChIKey of 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is QTVSOMHIRWKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-6-22(36)34-9-7-18(8-10-34)35-15-17(13-29-35)30-26-28-14-20(24(27)37)25(32-26)31-23-16(2)11-19(38-5)12-21(23)33(3)4/h6,11-15,18H,1,7-10H2,2-5H3,(H2,27,37)(H2,28,30,31,32).

What are the key properties of 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155138819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).