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

C34H38F3N9O2 — CID 59711837

IUPACN-[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
SMILESCc1ccc(NC(=O)c2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C34H38F3N9O2/c1-21-10-11-26(40-31(47)22-14-24(34(35,36)37)16-27(15-22)38-12-13-43(2)3)18-29(21)46-20-23-19-39-32(42-30(23)45(6)33(46)48)41-25-8-7-9-28(17-25)44(4)5/h7-11,14-19,38H,12-13,20H2,1-6H3,(H,40,47)(H,39,41,42)
InChIKeyQOWCFIATOIUKPJ-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.42
Rot. Bonds10

About 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

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 (PubChem CID 59711837) has the molecular formula C34H38F3N9O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59711837
Molecular FormulaC34H38F3N9O2
Molecular Weight661.73 g/mol
Exact Mass661.31
IUPAC NameN-[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
SMILESCc1ccc(NC(=O)c2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C34H38F3N9O2/c1-21-10-11-26(40-31(47)22-14-24(34(35,36)37)16-27(15-22)38-12-13-43(2)3)18-29(21)46-20-23-19-39-32(42-30(23)45(6)33(46)48)41-25-8-7-9-28(17-25)44(4)5/h7-11,14-19,38H,12-13,20H2,1-6H3,(H,40,47)(H,39,41,42)
InChIKeyQOWCFIATOIUKPJ-UHFFFAOYSA-N
XLogP6.42
TPSA108.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[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-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
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
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-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide
CID 59711887
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is QOWCFIATOIUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O2/c1-21-10-11-26(40-31(47)22-14-24(34(35,36)37)16-27(15-22)38-12-13-43(2)3)18-29(21)46-20-23-19-39-32(42-30(23)45(6)33(46)48)41-25-8-7-9-28(17-25)44(4)5/h7-11,14-19,38H,12-13,20H2,1-6H3,(H,40,47)(H,39,41,42).
What are the key properties of 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?
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 has a molecular weight of 661.73 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59711837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).