N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C24H20F3N5O2 — CID 172606293

IUPACN-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2C2(CC2)C1=O
InChIInChI=1S/C24H20F3N5O2/c1-13-5-6-17(30-20(33)14-3-2-4-16(9-14)24(25,26)27)10-18(13)32-12-15-11-29-22(28)31-19(15)23(7-8-23)21(32)34/h2-6,9-11H,7-8,12H2,1H3,(H,30,33)(H2,28,29,31)
InChIKeySYJUMJHYXZICRY-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.22
Rot. Bonds3

About N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 172606293) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID172606293
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2C2(CC2)C1=O
InChIInChI=1S/C24H20F3N5O2/c1-13-5-6-17(30-20(33)14-3-2-4-16(9-14)24(25,26)27)10-18(13)32-12-15-11-29-22(28)31-19(15)23(7-8-23)21(32)34/h2-6,9-11H,7-8,12H2,1H3,(H,30,33)(H2,28,29,31)
InChIKeySYJUMJHYXZICRY-UHFFFAOYSA-N
XLogP4.22
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-1,2-oxazole-5-carboxamide
CID 172606272
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-[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-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
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-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68819889
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 172606293) is N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2C2(CC2)C1=O.
What is the InChIKey of N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SYJUMJHYXZICRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-13-5-6-17(30-20(33)14-3-2-4-16(9-14)24(25,26)27)10-18(13)32-12-15-11-29-22(28)31-19(15)23(7-8-23)21(32)34/h2-6,9-11H,7-8,12H2,1H3,(H,30,33)(H2,28,29,31).
What are the key properties of N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 467.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 172606293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).