N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C33H33F3N8O2 — CID 71203273

IUPACN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C33H33F3N8O2/c1-21-3-6-26(39-30(45)28-17-24(9-11-37-28)33(34,35)36)18-29(21)44-12-10-27-23(20-44)19-38-32(41-27)40-25-7-4-22(5-8-25)31(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16,20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyRPKWQQFQJOCDPR-UHFFFAOYSA-N
MW630.68 g/mol
LogP5.15
Rot. Bonds6

About N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 71203273) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID71203273
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC NameN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C33H33F3N8O2/c1-21-3-6-26(39-30(45)28-17-24(9-11-37-28)33(34,35)36)18-29(21)44-12-10-27-23(20-44)19-38-32(41-27)40-25-7-4-22(5-8-25)31(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16,20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyRPKWQQFQJOCDPR-UHFFFAOYSA-N
XLogP5.15
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 67328148
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
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71203276
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692
6-(5-amino-2-methylphenyl)-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 89350073
N-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-pyrrolidin-1-ylbenzamide
CID 71183755
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
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-[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-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
CID 11852008

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 71203273) is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1.
What is the InChIKey of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RPKWQQFQJOCDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-21-3-6-26(39-30(45)28-17-24(9-11-37-28)33(34,35)36)18-29(21)44-12-10-27-23(20-44)19-38-32(41-27)40-25-7-4-22(5-8-25)31(46)43-15-13-42(2)14-16-43/h3-9,11,17-19H,10,12-16,20H2,1-2H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 630.68 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71203273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).