N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C34H33F3N6O3 — CID 53372346

IUPACN-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C34H33F3N6O3/c1-22-7-8-26(39-31(44)23-5-4-6-24(19-23)34(35,36)37)20-30(22)43-16-13-29-28(32(43)45)21-38-33(41-29)40-25-9-11-27(12-10-25)46-18-17-42-14-2-3-15-42/h4-12,19-21H,2-3,13-18H2,1H3,(H,39,44)(H,38,40,41)
InChIKeyJJHRHADNFSGPGT-UHFFFAOYSA-N
MW630.67 g/mol
LogP6.48
Rot. Bonds9

About N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53372346) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID53372346
Molecular FormulaC34H33F3N6O3
Molecular Weight630.67 g/mol
Exact Mass630.26
IUPAC NameN-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C34H33F3N6O3/c1-22-7-8-26(39-31(44)23-5-4-6-24(19-23)34(35,36)37)20-30(22)43-16-13-29-28(32(43)45)21-38-33(41-29)40-25-9-11-27(12-10-25)46-18-17-42-14-2-3-15-42/h4-12,19-21H,2-3,13-18H2,1H3,(H,39,44)(H,38,40,41)
InChIKeyJJHRHADNFSGPGT-UHFFFAOYSA-N
XLogP6.48
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[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-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 53372346) is N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O.
What is the InChIKey of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JJHRHADNFSGPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-22-7-8-26(39-31(44)23-5-4-6-24(19-23)34(35,36)37)20-30(22)43-16-13-29-28(32(43)45)21-38-33(41-29)40-25-9-11-27(12-10-25)46-18-17-42-14-2-3-15-42/h4-12,19-21H,2-3,13-18H2,1H3,(H,39,44)(H,38,40,41).
What are the key properties of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53372346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).