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

C27H23F3N8O3 — CID 11238384

IUPAC4-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
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(C(=O)Nc4cc(C(F)(F)F)c[nH]c4=O)ccc2C)C3)cn1
InChIInChI=1S/C27H23F3N8O3/c1-14-4-6-16(23(39)35-20-9-18(27(28,29)30)11-32-24(20)40)8-21(14)38-13-17-10-33-25(36-22(17)37(3)26(38)41)34-19-7-5-15(2)31-12-19/h4-12H,13H2,1-3H3,(H,32,40)(H,35,39)(H,33,34,36)
InChIKeySTNSPABMACXJLA-UHFFFAOYSA-N
MW564.53 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 11238384) has the molecular formula C27H23F3N8O3 and a molecular weight of 564.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID11238384
Molecular FormulaC27H23F3N8O3
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Name4-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
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(C(=O)Nc4cc(C(F)(F)F)c[nH]c4=O)ccc2C)C3)cn1
InChIInChI=1S/C27H23F3N8O3/c1-14-4-6-16(23(39)35-20-9-18(27(28,29)30)11-32-24(20)40)8-21(14)38-13-17-10-33-25(36-22(17)37(3)26(38)41)34-19-7-5-15(2)31-12-19/h4-12H,13H2,1-3H3,(H,32,40)(H,35,39)(H,33,34,36)
InChIKeySTNSPABMACXJLA-UHFFFAOYSA-N
XLogP4.77
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761592
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711849
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-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11284323
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-[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
1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158528786
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-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308
(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide
CID 167255409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(C(=O)Nc4cc(C(F)(F)F)c[nH]c4=O)ccc2C)C3)cn1.
What is the InChIKey of 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?
The InChIKey is STNSPABMACXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O3/c1-14-4-6-16(23(39)35-20-9-18(27(28,29)30)11-32-24(20)40)8-21(14)38-13-17-10-33-25(36-22(17)37(3)26(38)41)34-19-7-5-15(2)31-12-19/h4-12H,13H2,1-3H3,(H,32,40)(H,35,39)(H,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 564.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11238384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).