6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine

C21H17F5N4 — CID 175791442

About 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine

6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 175791442) has the molecular formula C21H17F5N4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 175791442
• Molecular Formula: C21H17F5N4
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.14
• IUPAC Name: 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine
• SMILES: C#C[C@@H](Nc1ncnc2c1CN(C1(C(F)F)CC1)C=C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C21H17F5N4/c1-2-15(12-4-3-5-13(17(12)22)18(23)24)29-19-14-10-30(21(7-8-21)20(25)26)9-6-16(14)27-11-28-19/h1,3-6,9,11,15,18,20H,7-8,10H2,(H,27,28,29)/t15-/m1/s1
• InChIKey: RYDQHIQTSRWIEO-OAHLLOKOSA-N
• XLogP: 4.92
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 175791442) is 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine is C#C[C@@H](Nc1ncnc2c1CN(C1(C(F)F)CC1)C=C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is RYDQHIQTSRWIEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17F5N4/c1-2-15(12-4-3-5-13(17(12)22)18(23)24)29-19-14-10-30(21(7-8-21)20(25)26)9-6-16(14)27-11-28-19/h1,3-6,9,11,15,18,20H,7-8,10H2,(H,27,28,29)/t15-/m1/s1.

What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine?

6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 420.39 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175791442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).