N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H27F3N6O2 — CID 140862272

IUPACN-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC(C)CO)nc2N(C)C1
InChIInChI=1S/C25H27F3N6O2/c1-15-7-8-20(31-23(36)17-5-4-6-19(9-17)25(26,27)28)10-21(15)34-12-18-11-29-24(30-16(2)13-35)32-22(18)33(3)14-34/h4-11,16,35H,12-14H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyNNNFLLLCJJGSFH-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.26
Rot. Bonds6

About N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 140862272) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID140862272
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC(C)CO)nc2N(C)C1
InChIInChI=1S/C25H27F3N6O2/c1-15-7-8-20(31-23(36)17-5-4-6-19(9-17)25(26,27)28)10-21(15)34-12-18-11-29-24(30-16(2)13-35)32-22(18)33(3)14-34/h4-11,16,35H,12-14H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKeyNNNFLLLCJJGSFH-UHFFFAOYSA-N
XLogP4.26
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 158459326
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
2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 147973543
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-2-oxo-7-(pyrazin-2-ylamino)-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711924
N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 172606293
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-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
1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67355830

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 140862272) is N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC(C)CO)nc2N(C)C1.
What is the InChIKey of N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NNNFLLLCJJGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15-7-8-20(31-23(36)17-5-4-6-19(9-17)25(26,27)28)10-21(15)34-12-18-11-29-24(30-16(2)13-35)32-22(18)33(3)14-34/h4-11,16,35H,12-14H2,1-3H3,(H,31,36)(H,29,30,32).
What are the key properties of N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140862272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).