3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide

C25H26ClF3N6O3 — CID 11341857

IUPAC3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C25H26ClF3N6O3/c1-37-14-11-30-21(36)9-13-38-24-33-20-15-35(23-19(26)3-2-10-31-23)12-8-18(20)22(34-24)32-17-6-4-16(5-7-17)25(27,28)29/h2-7,10H,8-9,11-15H2,1H3,(H,30,36)(H,32,33,34)
InChIKeyWVJRUMJNOCZKHD-UHFFFAOYSA-N
MW550.97 g/mol
LogP4.38
Rot. Bonds10

About 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide

3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide (PubChem CID 11341857) has the molecular formula C25H26ClF3N6O3 and a molecular weight of 550.97 g/mol. Its IUPAC name is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide
PubChem CID11341857
Molecular FormulaC25H26ClF3N6O3
Molecular Weight550.97 g/mol
Exact Mass550.17
IUPAC Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C25H26ClF3N6O3/c1-37-14-11-30-21(36)9-13-38-24-33-20-15-35(23-19(26)3-2-10-31-23)12-8-18(20)22(34-24)32-17-6-4-16(5-7-17)25(27,28)29/h2-7,10H,8-9,11-15H2,1H3,(H,30,36)(H,32,33,34)
InChIKeyWVJRUMJNOCZKHD-UHFFFAOYSA-N
XLogP4.38
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide (CID 11341857) is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide?
The InChIKey is WVJRUMJNOCZKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3/c1-37-14-11-30-21(36)9-13-38-24-33-20-15-35(23-19(26)3-2-10-31-23)12-8-18(20)22(34-24)32-17-6-4-16(5-7-17)25(27,28)29/h2-7,10H,8-9,11-15H2,1H3,(H,30,36)(H,32,33,34).
What are the key properties of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide?
3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide has a molecular weight of 550.97 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 11341857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).