7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C26H27ClF3N5O3 — CID 11410234

IUPAC7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(OCCOC3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C26H27ClF3N5O3/c27-21-2-1-10-31-24(21)35-11-7-20-22(16-35)33-25(38-15-14-37-19-8-12-36-13-9-19)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19H,7-9,11-16H2,(H,32,33,34)
InChIKeyFNJDGGDQHKSCHH-UHFFFAOYSA-N
MW549.98 g/mol
LogP5.42
Rot. Bonds8

About 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11410234) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11410234
Molecular FormulaC26H27ClF3N5O3
Molecular Weight549.98 g/mol
Exact Mass549.18
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(OCCOC3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C26H27ClF3N5O3/c27-21-2-1-10-31-24(21)35-11-7-20-22(16-35)33-25(38-15-14-37-19-8-12-36-13-9-19)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19H,7-9,11-16H2,(H,32,33,34)
InChIKeyFNJDGGDQHKSCHH-UHFFFAOYSA-N
XLogP5.42
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
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 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11410234) is 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2nc(OCCOC3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is FNJDGGDQHKSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c27-21-2-1-10-31-24(21)35-11-7-20-22(16-35)33-25(38-15-14-37-19-8-12-36-13-9-19)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19H,7-9,11-16H2,(H,32,33,34).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 549.98 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11410234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).