1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C28H37F2N5O2 — CID 110073747

About 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110073747) has the molecular formula C28H37F2N5O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• PubChem CID: 110073747
• Molecular Formula: C28H37F2N5O2
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.29
• IUPAC Name: 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• SMILES: CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cnc(C3CC3)nc2C)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C28H37F2N5O2/c1-5-26(36)35-13-7-11-33(18(2)3)10-6-12-34(17-21-14-23(29)24(30)15-25(21)35)28(37)22-16-31-27(20-8-9-20)32-19(22)4/h14-16,18,20H,5-13,17H2,1-4H3
• InChIKey: GNKXHGRYVVBSQV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The IUPAC name of 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110073747) is 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

What is the SMILES notation for 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The canonical SMILES for 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cnc(C3CC3)nc2C)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The InChIKey is GNKXHGRYVVBSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O2/c1-5-26(36)35-13-7-11-33(18(2)3)10-6-12-34(17-21-14-23(29)24(30)15-25(21)35)28(37)22-16-31-27(20-8-9-20)32-19(22)4/h14-16,18,20H,5-13,17H2,1-4H3.

What are the key properties of 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 513.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-14,15-difluoro-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110073747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).