N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H24F3N7O3 — CID 11284430

IUPACN-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)nc3)nc2N(C)C1=O
InChIInChI=1S/C28H24F3N7O3/c1-16-7-8-21(14-32-16)35-26-33-13-18-15-38(27(40)37(2)24(18)36-26)22-12-20(9-10-23(22)41-3)34-25(39)17-5-4-6-19(11-17)28(29,30)31/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYMRNICUNMACJBI-UHFFFAOYSA-N
MW563.54 g/mol
LogP5.78
Rot. Bonds6

About N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11284430) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11284430
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC NameN-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)nc3)nc2N(C)C1=O
InChIInChI=1S/C28H24F3N7O3/c1-16-7-8-21(14-32-16)35-26-33-13-18-15-38(27(40)37(2)24(18)36-26)22-12-20(9-10-23(22)41-3)34-25(39)17-5-4-6-19(11-17)28(29,30)31/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYMRNICUNMACJBI-UHFFFAOYSA-N
XLogP5.78
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11284430) is N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)nc3)nc2N(C)C1=O.
What is the InChIKey of N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YMRNICUNMACJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-16-7-8-21(14-32-16)35-26-33-13-18-15-38(27(40)37(2)24(18)36-26)22-12-20(9-10-23(22)41-3)34-25(39)17-5-4-6-19(11-17)28(29,30)31/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11284430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).