ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate

C26H24F3N5O2 — CID 90875376

IUPACethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N(CC(C)C)c2ccccc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C26H24F3N5O2/c1-4-36-25(35)23-32-22-18(24(33-23)34(15-16(2)3)17-9-6-5-7-10-17)12-13-20(31-22)21-19(26(27,28)29)11-8-14-30-21/h5-14,16H,4,15H2,1-3H3
InChIKeyQFBLODJFOGZLOL-UHFFFAOYSA-N
MW495.51 g/mol
LogP6.08
Rot. Bonds7

About ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate

ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate (PubChem CID 90875376) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate
PubChem CID90875376
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N(CC(C)C)c2ccccc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C26H24F3N5O2/c1-4-36-25(35)23-32-22-18(24(33-23)34(15-16(2)3)17-9-6-5-7-10-17)12-13-20(31-22)21-19(26(27,28)29)11-8-14-30-21/h5-14,16H,4,15H2,1-3H3
InChIKeyQFBLODJFOGZLOL-UHFFFAOYSA-N
XLogP6.08
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-chloro-7-(3-methyl-2-pyridinyl)pyrido[2,3-d]pyrimidine-2-carboxylate
CID 58628200
ethyl 5-hydroxy-2-[3-(trifluoromethyl)-2-pyridinyl]-1,7-naphthyridine-6-carboxylate
CID 135923345
3-methyl-3-[4-[methyl-[2-(2-methylpropoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
CID 11410086
ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 134442667
2-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxylic acid
CID 59811149
2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 11237732
2-[(3-ethoxycarbonyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 62819083
ethyl 4-[cyclohexyl(methyl)amino]quinazoline-2-carboxylate
CID 45107020
ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
CID 66545150
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate (CID 90875376) is ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(N(CC(C)C)c2ccccc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1.
What is the InChIKey of ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is QFBLODJFOGZLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-4-36-25(35)23-32-22-18(24(33-23)34(15-16(2)3)17-9-6-5-7-10-17)12-13-20(31-22)21-19(26(27,28)29)11-8-14-30-21/h5-14,16H,4,15H2,1-3H3.
What are the key properties of ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(2-methylpropyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 90875376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).