N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C29H30N8O2 — CID 156715682

About N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 156715682) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 156715682
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccc(C)cc3C)Cc3cnc(Nc4cn(C)nc4C)nc32)c1
• InChI: InChI=1S/C29H30N8O2/c1-6-26(38)31-23-8-7-9-24(13-23)37-27-22(14-30-28(33-27)32-25-17-35(5)34-20(25)4)16-36(29(37)39)15-21-11-10-18(2)12-19(21)3/h6-14,17H,1,15-16H2,2-5H3,(H,31,38)(H,30,32,33)
• InChIKey: YOXKBDIMCGHMJG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 156715682) is N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccc(C)cc3C)Cc3cnc(Nc4cn(C)nc4C)nc32)c1.

What is the InChIKey of N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YOXKBDIMCGHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-6-26(38)31-23-8-7-9-24(13-23)37-27-22(14-30-28(33-27)32-25-17-35(5)34-20(25)4)16-36(29(37)39)15-21-11-10-18(2)12-19(21)3/h6-14,17H,1,15-16H2,2-5H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156715682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).