7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol

C27H34ClF3N6O3 — CID 143077964

IUPAC7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol
SMILESCC.CCCNC(=O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.OCCO
InChIInChI=1S/C23H22ClF3N6O.C2H6O2.C2H6/c1-2-10-29-22(34)20-31-18-13-33(21-17(24)4-3-11-28-21)12-9-16(18)19(32-20)30-15-7-5-14(6-8-15)23(25,26)27;3-1-2-4;1-2/h3-8,11H,2,9-10,12-13H2,1H3,(H,29,34)(H,30,31,32);3-4H,1-2H2;1-2H3
InChIKeyUZHSQSSKIPFRTA-UHFFFAOYSA-N
MW583.06 g/mol
LogP4.99
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol

7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol (PubChem CID 143077964) has the molecular formula C27H34ClF3N6O3 and a molecular weight of 583.06 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol
PubChem CID143077964
Molecular FormulaC27H34ClF3N6O3
Molecular Weight583.06 g/mol
Exact Mass582.23
IUPAC Name7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol
SMILESCC.CCCNC(=O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.OCCO
InChIInChI=1S/C23H22ClF3N6O.C2H6O2.C2H6/c1-2-10-29-22(34)20-31-18-13-33(21-17(24)4-3-11-28-21)12-9-16(18)19(32-20)30-15-7-5-14(6-8-15)23(25,26)27;3-1-2-4;1-2/h3-8,11H,2,9-10,12-13H2,1H3,(H,29,34)(H,30,31,32);3-4H,1-2H2;1-2H3
InChIKeyUZHSQSSKIPFRTA-UHFFFAOYSA-N
XLogP4.99
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.06
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol with MolForge

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Related Compounds

2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 54580025
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-3-piperazin-1-ylpropanamide
CID 68347007
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 68347012
2-[4-[4-[[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]amino]butyl]piperazin-1-yl]ethanol
CID 68347139
N-[(1R)-2-[[5-chloro-2-(4-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 68347339
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645286
1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 164616459
1-[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 70793947
CID 24891876
CID 24891876
2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
CID 54584945
2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-((3,5-dichloropyridin-4-yl)methyl)-N-ethylacetamide
CID 54586326
N-[(1R)-2-[[5-chloro-2-(5-fluoro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603235

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol (CID 143077964) is 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol is CC.CCCNC(=O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.OCCO.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol?
The InChIKey is UZHSQSSKIPFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O.C2H6O2.C2H6/c1-2-10-29-22(34)20-31-18-13-33(21-17(24)4-3-11-28-21)12-9-16(18)19(32-20)30-15-7-5-14(6-8-15)23(25,26)27;3-1-2-4;1-2/h3-8,11H,2,9-10,12-13H2,1H3,(H,29,34)(H,30,31,32);3-4H,1-2H2;1-2H3.
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol?
7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol has a molecular weight of 583.06 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-propyl-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide;ethane;ethane-1,2-diol is sourced from PubChem (CID 143077964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).