N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C30H25F3N6O2 — CID 155253779

IUPACN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1
InChIInChI=1S/C30H25F3N6O2/c1-18-26(13-24(16-34-18)37-28(40)20-5-4-6-23(12-20)30(31,32)33)21-11-22-15-36-29(38-27(22)35-14-21)39(2)17-19-7-9-25(41-3)10-8-19/h4-16H,17H2,1-3H3,(H,37,40)
InChIKeyWHUDFNURPCLGOI-UHFFFAOYSA-N
MW558.56 g/mol
LogP6.31
Rot. Bonds7

About N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 155253779) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID155253779
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC NameN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1
InChIInChI=1S/C30H25F3N6O2/c1-18-26(13-24(16-34-18)37-28(40)20-5-4-6-23(12-20)30(31,32)33)21-11-22-15-36-29(38-27(22)35-14-21)39(2)17-19-7-9-25(41-3)10-8-19/h4-16H,17H2,1-3H3,(H,37,40)
InChIKeyWHUDFNURPCLGOI-UHFFFAOYSA-N
XLogP6.31
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Sonidegib
CID 24775005
Vuf8504
CID 10247610
N-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
CID 4055067
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
2-(Methylamino)pyrimidine 52
CID 23646931
Bay-885
CID 134128280
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
3-amino-N-[4-(2-amino-6-methoxy-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184638
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040228
Mnk/pim-IN-1
CID 150237192
(2S)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585467
2-(4-Ethoxyphenyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3238892

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 155253779) is N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1.
What is the InChIKey of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WHUDFNURPCLGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-18-26(13-24(16-34-18)37-28(40)20-5-4-6-23(12-20)30(31,32)33)21-11-22-15-36-29(38-27(22)35-14-21)39(2)17-19-7-9-25(41-3)10-8-19/h4-16H,17H2,1-3H3,(H,37,40).
What are the key properties of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.56 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155253779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).