7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine

C25H27ClF3N7O — CID 12003972

IUPAC7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C25H27ClF3N7O/c26-20-2-1-8-30-23(20)36-10-7-19-21(16-36)33-24(31-9-11-35-12-14-37-15-13-35)34-22(19)32-18-5-3-17(4-6-18)25(27,28)29/h1-6,8H,7,9-16H2,(H2,31,32,33,34)
InChIKeyCUCNAAIIJBQVLB-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.59
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine

7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 12003972) has the molecular formula C25H27ClF3N7O and a molecular weight of 533.99 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID12003972
Molecular FormulaC25H27ClF3N7O
Molecular Weight533.99 g/mol
Exact Mass533.19
IUPAC Name7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C25H27ClF3N7O/c26-20-2-1-8-30-23(20)36-10-7-19-21(16-36)33-24(31-9-11-35-12-14-37-15-13-35)34-22(19)32-18-5-3-17(4-6-18)25(27,28)29/h1-6,8H,7,9-16H2,(H2,31,32,33,34)
InChIKeyCUCNAAIIJBQVLB-UHFFFAOYSA-N
XLogP4.59
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (CID 12003972) is 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is FC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is CUCNAAIIJBQVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O/c26-20-2-1-8-30-23(20)36-10-7-19-21(16-36)33-24(31-9-11-35-12-14-37-15-13-35)34-22(19)32-18-5-3-17(4-6-18)25(27,28)29/h1-6,8H,7,9-16H2,(H2,31,32,33,34).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 533.99 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 12003972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).