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

C32H33F3N8O2 — CID 122648785

IUPACN-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-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(Nc3ccc(N4CCC(O)CC4)nc3)nc2N(C)C1
InChIInChI=1S/C32H33F3N8O2/c1-20-6-7-24(38-30(45)21-4-3-5-23(14-21)32(33,34)35)15-27(20)43-18-22-16-37-31(40-29(22)41(2)19-43)39-25-8-9-28(36-17-25)42-12-10-26(44)11-13-42/h3-9,14-17,26,44H,10-13,18-19H2,1-2H3,(H,38,45)(H,37,39,40)
InChIKeyZGTWRRCZLAOQMY-UHFFFAOYSA-N
MW618.66 g/mol
LogP5.57
Rot. Bonds6

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

N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 122648785) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID122648785
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC NameN-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-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(Nc3ccc(N4CCC(O)CC4)nc3)nc2N(C)C1
InChIInChI=1S/C32H33F3N8O2/c1-20-6-7-24(38-30(45)21-4-3-5-23(14-21)32(33,34)35)15-27(20)43-18-22-16-37-31(40-29(22)41(2)19-43)39-25-8-9-28(36-17-25)42-12-10-26(44)11-13-42/h3-9,14-17,26,44H,10-13,18-19H2,1-2H3,(H,38,45)(H,37,39,40)
InChIKeyZGTWRRCZLAOQMY-UHFFFAOYSA-N
XLogP5.57
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Unii-zsa4DW7ldj
CID 53354771
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
Type II inhibitor, 2
CID 11518032
N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 137661883
N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 9807952
N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 10053560
N-[3-[7-(cyclopropylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11156201
N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11181283
N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11191242

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 122648785) is N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-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-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-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(Nc3ccc(N4CCC(O)CC4)nc3)nc2N(C)C1.
What is the InChIKey of N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZGTWRRCZLAOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-20-6-7-24(38-30(45)21-4-3-5-23(14-21)32(33,34)35)15-27(20)43-18-22-16-37-31(40-29(22)41(2)19-43)39-25-8-9-28(36-17-25)42-12-10-26(44)11-13-42/h3-9,14-17,26,44H,10-13,18-19H2,1-2H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.66 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122648785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).