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

C27H22F3N7O2 — CID 162761592

IUPACN-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIInChI=1S/C27H22F3N7O2/c1-16-22(12-21(14-31-16)33-24(38)17-7-6-8-19(11-17)27(28,29)30)37-15-18-13-32-25(34-20-9-4-3-5-10-20)35-23(18)36(2)26(37)39/h3-14H,15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyYNZYPOONDLGPTQ-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.77
Rot. Bonds5

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

N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 162761592) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID162761592
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC NameN-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIInChI=1S/C27H22F3N7O2/c1-16-22(12-21(14-31-16)33-24(38)17-7-6-8-19(11-17)27(28,29)30)37-15-18-13-32-25(34-20-9-4-3-5-10-20)35-23(18)36(2)26(37)39/h3-14H,15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyYNZYPOONDLGPTQ-UHFFFAOYSA-N
XLogP5.77
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59711821
N-[3-(7-chloro-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 59487081
N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)benzamide
CID 59711837
N-[4-methyl-3-[1-methyl-2-oxo-7-(pyrazin-2-ylamino)-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711924
N-[4-methyl-3-[1-methyl-2-oxo-7-[(3-prop-2-enoyltriazinan-1-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 167512623
3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 162761597
4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]benzamide
CID 11238384
3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide
CID 70927732

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 162761592) is N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O.
What is the InChIKey of N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YNZYPOONDLGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-16-22(12-21(14-31-16)33-24(38)17-7-6-8-19(11-17)27(28,29)30)37-15-18-13-32-25(34-20-9-4-3-5-10-20)35-23(18)36(2)26(37)39/h3-14H,15H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).