2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C26H20F2N6 — CID 177024429

IUPAC2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(NCc3ccc(-c4ccccn4)cc3)nc(-c3ccccc3C(F)F)nc2cn1
InChIInChI=1S/C26H20F2N6/c27-24(28)18-5-1-2-6-19(18)26-33-22-15-31-23(29)13-20(22)25(34-26)32-14-16-8-10-17(11-9-16)21-7-3-4-12-30-21/h1-13,15,24H,14H2,(H2,29,31)(H,32,33,34)
InChIKeyWTEVQHGMPRMNPE-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.89
Rot. Bonds6

About 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 177024429) has the molecular formula C26H20F2N6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID177024429
Molecular FormulaC26H20F2N6
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(NCc3ccc(-c4ccccn4)cc3)nc(-c3ccccc3C(F)F)nc2cn1
InChIInChI=1S/C26H20F2N6/c27-24(28)18-5-1-2-6-19(18)26-33-22-15-31-23(29)13-20(22)25(34-26)32-14-16-8-10-17(11-9-16)21-7-3-4-12-30-21/h1-13,15,24H,14H2,(H2,29,31)(H,32,33,34)
InChIKeyWTEVQHGMPRMNPE-UHFFFAOYSA-N
XLogP5.89
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 177024429) is 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is Nc1cc2c(NCc3ccc(-c4ccccn4)cc3)nc(-c3ccccc3C(F)F)nc2cn1.
What is the InChIKey of 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is WTEVQHGMPRMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6/c27-24(28)18-5-1-2-6-19(18)26-33-22-15-31-23(29)13-20(22)25(34-26)32-14-16-8-10-17(11-9-16)21-7-3-4-12-30-21/h1-13,15,24H,14H2,(H2,29,31)(H,32,33,34).
What are the key properties of 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 454.48 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)phenyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 177024429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).