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

C26H31N9O4 — CID 155138929

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

4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155138929) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155138929
• Molecular Formula: C26H31N9O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-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(C(=O)NC)cc4OC)n3)cn2)CC1
• InChI: InChI=1S/C26H31N9O4/c1-5-21(36)34-8-6-18(7-9-34)35-14-17(12-30-35)31-26-29-13-19(23(27)37)24(33-26)32-22-15(2)10-16(25(38)28-3)11-20(22)39-4/h5,10-14,18H,1,6-9H2,2-4H3,(H2,27,37)(H,28,38)(H2,29,31,32,33)
• InChIKey: KCJATEAELGBBMR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 169.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	2.29
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-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155138929) is 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-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(C(=O)NC)cc4OC)n3)cn2)CC1.

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

The InChIKey is KCJATEAELGBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-5-21(36)34-8-6-18(7-9-34)35-14-17(12-30-35)31-26-29-13-19(23(27)37)24(33-26)32-22-15(2)10-16(25(38)28-3)11-20(22)39-4/h5,10-14,18H,1,6-9H2,2-4H3,(H2,27,37)(H,28,38)(H2,29,31,32,33).

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

4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 2.29, 9 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-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155138929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).