ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C23H23ClF3N5O3 — CID 23551832

IUPACethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C23H23ClF3N5O3/c1-2-35-22(34)31-9-7-15(8-10-31)29-21-28-12-14-11-17(16-5-3-4-6-18(16)24)20(33)32(19(14)30-21)13-23(25,26)27/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,28,29,30)
InChIKeyCZOFTTGQRFWCLQ-UHFFFAOYSA-N
MW509.92 g/mol
LogP4.71
Rot. Bonds5

About ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 23551832) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID23551832
Molecular FormulaC23H23ClF3N5O3
Molecular Weight509.92 g/mol
Exact Mass509.14
IUPAC Nameethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C23H23ClF3N5O3/c1-2-35-22(34)31-9-7-15(8-10-31)29-21-28-12-14-11-17(16-5-3-4-6-18(16)24)20(33)32(19(14)30-21)13-23(25,26)27/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,28,29,30)
InChIKeyCZOFTTGQRFWCLQ-UHFFFAOYSA-N
XLogP4.71
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
6-(2-chlorophenyl)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;dichloromethane;methyl 4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160650065
sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
CID 159289096
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
8-benzyl-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551682
8-amino-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551749
[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23551739
[4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl] methyl carbonate;hydrochloride
CID 162319048
methyl N-[4-[[6-(2-chlorophenyl)-7-oxo-8-(2-trimethylsilylethoxymethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 23551841
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 143271670
2-[(1-acetylpyrrolidin-3-yl)amino]-6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 71557240
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 23551832) is ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(CC(F)(F)F)c3n2)CC1.
What is the InChIKey of ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CZOFTTGQRFWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-2-35-22(34)31-9-7-15(8-10-31)29-21-28-12-14-11-17(16-5-3-4-6-18(16)24)20(33)32(19(14)30-21)13-23(25,26)27/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,28,29,30).
What are the key properties of ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 509.92 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23551832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).