N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C34H34N8O4 — CID 144642681

About N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 144642681) has the molecular formula C34H34N8O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 144642681
• Molecular Formula: C34H34N8O4
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.27
• IUPAC Name: N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(CCN3CCCC3)Cc3cnc(Nc4ccc(Oc5ccnc(C(C)=O)c5)cc4)nc32)c1
• InChI: InChI=1S/C34H34N8O4/c1-3-31(44)37-26-7-6-8-27(19-26)42-32-24(22-41(34(42)45)18-17-40-15-4-5-16-40)21-36-33(39-32)38-25-9-11-28(12-10-25)46-29-13-14-35-30(20-29)23(2)43/h3,6-14,19-21H,1,4-5,15-18,22H2,2H3,(H,37,44)(H,36,38,39)
• InChIKey: OZYAFDFAXNWRKP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 144642681) is N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(CCN3CCCC3)Cc3cnc(Nc4ccc(Oc5ccnc(C(C)=O)c5)cc4)nc32)c1.

What is the InChIKey of N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is OZYAFDFAXNWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O4/c1-3-31(44)37-26-7-6-8-27(19-26)42-32-24(22-41(34(42)45)18-17-40-15-4-5-16-40)21-36-33(39-32)38-25-9-11-28(12-10-25)46-29-13-14-35-30(20-29)23(2)43/h3,6-14,19-21H,1,4-5,15-18,22H2,2H3,(H,37,44)(H,36,38,39).

What are the key properties of N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 618.70 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 144642681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).