4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C22H26N10O3 — CID 155126828

About 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155126828) has the molecular formula C22H26N10O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155126828
• Molecular Formula: C22H26N10O3
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.22
• IUPAC Name: 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)ncnc4OC)n3)cn2)C1
• InChI: InChI=1S/C22H26N10O3/c1-4-17(33)31-7-5-6-15(11-31)32-10-14(8-27-32)28-22-24-9-16(19(23)34)20(30-22)29-18-13(2)25-12-26-21(18)35-3/h4,8-10,12,15H,1,5-7,11H2,2-3H3,(H2,23,34)(H2,24,28,29,30)/t15-/m1/s1
• InChIKey: RBFNDWZZSLZRFO-OAHLLOKOSA-N
• XLogP: 1.72
• TPSA: 166.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155126828) is 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)ncnc4OC)n3)cn2)C1.

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

The InChIKey is RBFNDWZZSLZRFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N10O3/c1-4-17(33)31-7-5-6-15(11-31)32-10-14(8-27-32)28-22-24-9-16(19(23)34)20(30-22)29-18-13(2)25-12-26-21(18)35-3/h4,8-10,12,15H,1,5-7,11H2,2-3H3,(H2,23,34)(H2,24,28,29,30)/t15-/m1/s1.

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

4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155126828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).