7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C34H33F3N10O3 — CID 166058772

IUPAC7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(=O)N1CCC(n2cc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1
InChIInChI=1S/C34H33F3N10O3/c1-20-8-9-22(30-38-17-27(42-30)26-6-4-5-7-29(26)50-34(35,36)37)14-28(20)46-18-23-15-39-32(43-31(23)44(3)33(46)49)41-24-16-40-47(19-24)25-10-12-45(13-11-25)21(2)48/h4-9,14-17,19,25H,10-13,18H2,1-3H3,(H,38,42)(H,39,41,43)
InChIKeyBVQCOUIRAQPWRU-UHFFFAOYSA-N
MW686.70 g/mol
LogP6.44
Rot. Bonds7

About 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166058772) has the molecular formula C34H33F3N10O3 and a molecular weight of 686.70 g/mol. Its IUPAC name is 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166058772
Molecular FormulaC34H33F3N10O3
Molecular Weight686.70 g/mol
Exact Mass686.27
IUPAC Name7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(=O)N1CCC(n2cc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1
InChIInChI=1S/C34H33F3N10O3/c1-20-8-9-22(30-38-17-27(42-30)26-6-4-5-7-29(26)50-34(35,36)37)14-28(20)46-18-23-15-39-32(43-31(23)44(3)33(46)49)41-24-16-40-47(19-24)25-10-12-45(13-11-25)21(2)48/h4-9,14-17,19,25H,10-13,18H2,1-3H3,(H,38,42)(H,39,41,43)
InChIKeyBVQCOUIRAQPWRU-UHFFFAOYSA-N
XLogP6.44
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166663615
7-(cyclohexylamino)-3-[5-[5-(2-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]-2-methylphenyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166663694
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
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
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-[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
1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea
CID 163563350
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
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-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
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

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166058772) is 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1.
What is the InChIKey of 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BVQCOUIRAQPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N10O3/c1-20-8-9-22(30-38-17-27(42-30)26-6-4-5-7-29(26)50-34(35,36)37)14-28(20)46-18-23-15-39-32(43-31(23)44(3)33(46)49)41-24-16-40-47(19-24)25-10-12-45(13-11-25)21(2)48/h4-9,14-17,19,25H,10-13,18H2,1-3H3,(H,38,42)(H,39,41,43).
What are the key properties of 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 686.70 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166058772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).