N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C30H25Cl2FN6O4 — CID 90436754

About N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 90436754) has the molecular formula C30H25Cl2FN6O4 and a molecular weight of 623.47 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90436754
• Molecular Formula: C30H25Cl2FN6O4
• Molecular Weight: 623.47 g/mol
• Exact Mass: 622.13
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cccc(F)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C30H25Cl2FN6O4/c1-4-24(40)35-20-10-5-6-11-21(20)36-29-34-14-18-16-38(27-25(31)22(42-2)13-23(43-3)26(27)32)30(41)39(28(18)37-29)15-17-8-7-9-19(33)12-17/h4-14H,1,15-16H2,2-3H3,(H,35,40)(H,34,36,37)
• InChIKey: QRPTYMMBQNXJLL-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.47
LogP ≤ 5	6.95
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-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 90436754) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cccc(F)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QRPTYMMBQNXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O4/c1-4-24(40)35-20-10-5-6-11-21(20)36-29-34-14-18-16-38(27-25(31)22(42-2)13-23(43-3)26(27)32)30(41)39(28(18)37-29)15-17-8-7-9-19(33)12-17/h4-14H,1,15-16H2,2-3H3,(H,35,40)(H,34,36,37).

What are the key properties of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 623.47 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).