N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C27H28F3N7O4 — CID 11786434

About N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 11786434) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 11786434
• Molecular Formula: C27H28F3N7O4
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc(OC)c1)C2
• InChI: InChI=1S/C27H28F3N7O4/c1-31-25-32-14-17-15-37(26(39)35(2)23(17)34-25)21-11-19(12-22(13-21)40-3)33-24(38)16-8-18(27(28,29)30)10-20(9-16)36-4-6-41-7-5-36/h8-14H,4-7,15H2,1-3H3,(H,33,38)(H,31,32,34)
• InChIKey: PGSXTRZDWVQMFY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 11786434) is N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc(OC)c1)C2.

What is the InChIKey of N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The InChIKey is PGSXTRZDWVQMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-31-25-32-14-17-15-37(26(39)35(2)23(17)34-25)21-11-19(12-22(13-21)40-3)33-24(38)16-8-18(27(28,29)30)10-20(9-16)36-4-6-41-7-5-36/h8-14H,4-7,15H2,1-3H3,(H,33,38)(H,31,32,34).

What are the key properties of N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 571.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11786434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).