2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

C29H29F4N5O4 — CID 25216751

IUPAC2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C29H29F4N5O4/c1-16(2)35-25(39)15-38-27(18-6-7-23(30)24(12-18)41-5)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)42-29(31,32)33/h6-13,16H,14-15H2,1-5H3,(H,35,39)
InChIKeyOFEADQMBGZIZRS-UHFFFAOYSA-N
MW587.57 g/mol
LogP4.76
Rot. Bonds9

About 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 25216751) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
PubChem CID25216751
Molecular FormulaC29H29F4N5O4
Molecular Weight587.57 g/mol
Exact Mass587.22
IUPAC Name2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C29H29F4N5O4/c1-16(2)35-25(39)15-38-27(18-6-7-23(30)24(12-18)41-5)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)42-29(31,32)33/h6-13,16H,14-15H2,1-5H3,(H,35,39)
InChIKeyOFEADQMBGZIZRS-UHFFFAOYSA-N
XLogP4.76
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

Nbi-74330
CID 45784923
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
6-amino-5-methyl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 71544354
1-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719605
rac-NBI-74330
CID 10167713
n-Isopropyl-1-[3-(3-ethoxyphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274114
2-(6-(5-((dimethylamino)methyl)pyridin-3-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54582808
2-(6-(4-((dimethylamino)methyl)pyridin-2-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54586699
6-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762429
US10807959, Example B107
CID 146370979
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
Mcl-1 inhibitor 17
CID 9550319

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 25216751) is 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is COc1cc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is OFEADQMBGZIZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-16(2)35-25(39)15-38-27(18-6-7-23(30)24(12-18)41-5)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)42-29(31,32)33/h6-13,16H,14-15H2,1-5H3,(H,35,39).
What are the key properties of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 587.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 25216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).