4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C28H35N9O4 — CID 155139181

About 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155139181) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155139181
• Molecular Formula: C28H35N9O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NC(C)C)cc4OC)n3)cn2)C1
• InChI: InChI=1S/C28H35N9O4/c1-6-23(38)36-9-7-8-20(15-36)37-14-19(12-31-37)33-28-30-13-21(25(29)39)26(35-28)34-24-17(4)10-18(11-22(24)41-5)27(40)32-16(2)3/h6,10-14,16,20H,1,7-9,15H2,2-5H3,(H2,29,39)(H,32,40)(H2,30,33,34,35)
• InChIKey: LRLNCIZSEROYJD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 169.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
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-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155139181) is 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NC(C)C)cc4OC)n3)cn2)C1.

What is the InChIKey of 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is LRLNCIZSEROYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-6-23(38)36-9-7-8-20(15-36)37-14-19(12-31-37)33-28-30-13-21(25(29)39)26(35-28)34-24-17(4)10-18(11-22(24)41-5)27(40)32-16(2)3/h6,10-14,16,20H,1,7-9,15H2,2-5H3,(H2,29,39)(H,32,40)(H2,30,33,34,35).

What are the key properties of 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).