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

C24H24F3N9O2 — CID 145086558

IUPAC4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(C2(C3CC3)C(=O)Nc3nc(C4=CN5NCN=C5C(CCCC(F)(F)F)=N4)nc(N)c32)nc1
InChIInChI=1S/C24H24F3N9O2/c1-38-13-6-7-16(29-9-13)24(12-4-5-12)17-18(28)33-19(34-20(17)35-22(24)37)15-10-36-21(30-11-31-36)14(32-15)3-2-8-23(25,26)27/h6-7,9-10,12,31H,2-5,8,11H2,1H3,(H3,28,33,34,35,37)
InChIKeyATMHVQVHIPIOPM-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.77
Rot. Bonds7

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

4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145086558) has the molecular formula C24H24F3N9O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID145086558
Molecular FormulaC24H24F3N9O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(C2(C3CC3)C(=O)Nc3nc(C4=CN5NCN=C5C(CCCC(F)(F)F)=N4)nc(N)c32)nc1
InChIInChI=1S/C24H24F3N9O2/c1-38-13-6-7-16(29-9-13)24(12-4-5-12)17-18(28)33-19(34-20(17)35-22(24)37)15-10-36-21(30-11-31-36)14(32-15)3-2-8-23(25,26)27/h6-7,9-10,12,31H,2-5,8,11H2,1H3,(H3,28,33,34,35,37)
InChIKeyATMHVQVHIPIOPM-UHFFFAOYSA-N
XLogP2.77
TPSA143.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145086558) is 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(C2(C3CC3)C(=O)Nc3nc(C4=CN5NCN=C5C(CCCC(F)(F)F)=N4)nc(N)c32)nc1.
What is the InChIKey of 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ATMHVQVHIPIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2/c1-38-13-6-7-16(29-9-13)24(12-4-5-12)17-18(28)33-19(34-20(17)35-22(24)37)15-10-36-21(30-11-31-36)14(32-15)3-2-8-23(25,26)27/h6-7,9-10,12,31H,2-5,8,11H2,1H3,(H3,28,33,34,35,37).
What are the key properties of 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 527.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145086558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).