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

C34H34F3N7O2 — CID 53372212

IUPACN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C34H34F3N7O2/c1-22-6-9-28(39-31(45)24-4-3-5-26(18-24)34(35,36)37)19-30(22)44-13-12-29-25(21-44)20-38-33(41-29)40-27-10-7-23(8-11-27)32(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17,21H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyCZZVNONIDUMKCY-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.75
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]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53372212) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 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]-3-(trifluoromethyl)benzamide.

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]-3-(trifluoromethyl)benzamide
PubChem CID53372212
Molecular FormulaC34H34F3N7O2
Molecular Weight629.69 g/mol
Exact Mass629.27
IUPAC NameN-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C34H34F3N7O2/c1-22-6-9-28(39-31(45)24-4-3-5-26(18-24)34(35,36)37)19-30(22)44-13-12-29-25(21-44)20-38-33(41-29)40-27-10-7-23(8-11-27)32(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17,21H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyCZZVNONIDUMKCY-UHFFFAOYSA-N
XLogP5.75
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-3-(trifluoromethyl)benzamide?
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]-3-(trifluoromethyl)benzamide (CID 53372212) is N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
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]-3-(trifluoromethyl)benzamide?
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]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)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]-3-(trifluoromethyl)benzamide?
The InChIKey is CZZVNONIDUMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-22-6-9-28(39-31(45)24-4-3-5-26(18-24)34(35,36)37)19-30(22)44-13-12-29-25(21-44)20-38-33(41-29)40-27-10-7-23(8-11-27)32(46)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17,21H2,1-2H3,(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]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 629.69 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53372212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).