4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H19F6N9O — CID 121348145

About 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348145) has the molecular formula C24H19F6N9O and a molecular weight of 563.47 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 121348145
• Molecular Formula: C24H19F6N9O
• Molecular Weight: 563.47 g/mol
• Exact Mass: 563.16
• IUPAC Name: 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Nc1nc(-c2cn3ncnc3c(CCCC(F)(F)F)n2)nc2c1C(c1ccc(C(F)(F)F)cn1)(C1CC1)C(=O)N2
• InChI: InChI=1S/C24H19F6N9O/c25-22(26,27)7-1-2-13-20-33-10-34-39(20)9-14(35-13)18-36-17(31)16-19(37-18)38-21(40)23(16,11-3-4-11)15-6-5-12(8-32-15)24(28,29)30/h5-6,8-11H,1-4,7H2,(H3,31,36,37,38,40)
• InChIKey: XMRXUIDAWODQQT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348145) is 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(-c2cn3ncnc3c(CCCC(F)(F)F)n2)nc2c1C(c1ccc(C(F)(F)F)cn1)(C1CC1)C(=O)N2.

What is the InChIKey of 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is XMRXUIDAWODQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N9O/c25-22(26,27)7-1-2-13-20-33-10-34-39(20)9-14(35-13)18-36-17(31)16-19(37-18)38-21(40)23(16,11-3-4-11)15-6-5-12(8-32-15)24(28,29)30/h5-6,8-11H,1-4,7H2,(H3,31,36,37,38,40).

What are the key properties of 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 563.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).