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

C29H30F3N5O4 — CID 25217579

IUPAC2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H30F3N5O4/c1-17(2)34-25(38)16-37-27(19-7-6-8-22(11-19)40-5)35-26-24(28(37)39)13-21(14-33-26)20-9-18(15-36(3)4)10-23(12-20)41-29(30,31)32/h6-14,17H,15-16H2,1-5H3,(H,34,38)
InChIKeyOQHVRWIBDVJEMS-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.62
Rot. Bonds9

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

2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 25217579) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(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-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
PubChem CID25217579
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H30F3N5O4/c1-17(2)34-25(38)16-37-27(19-7-6-8-22(11-19)40-5)35-26-24(28(37)39)13-21(14-33-26)20-9-18(15-36(3)4)10-23(12-20)41-29(30,31)32/h6-14,17H,15-16H2,1-5H3,(H,34,38)
InChIKeyOQHVRWIBDVJEMS-UHFFFAOYSA-N
XLogP4.62
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
6-amino-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 89462922
2-Ethyl-13-(3-methoxyphenyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470724
N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide
CID 60147025
1-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719605
n-Isopropyl-1-[3-(3-ethoxyphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274114
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-(4-methoxybenzyl)-2-methylpiperazine-1-carboxamide
CID 16662875
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
N-benzyl-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748552
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 57748669

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(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-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 25217579) is 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(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-(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-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc3ncc(-c4cc(CN(C)C)cc(OC(F)(F)F)c4)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is OQHVRWIBDVJEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-17(2)34-25(38)16-37-27(19-7-6-8-22(11-19)40-5)35-26-24(28(37)39)13-21(14-33-26)20-9-18(15-36(3)4)10-23(12-20)41-29(30,31)32/h6-14,17H,15-16H2,1-5H3,(H,34,38).
What are the key properties of 2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-[(dimethylamino)methyl]-5-(trifluoromethoxy)phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 569.58 g/mol, XLogP of 4.62, 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-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 25217579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).