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

C22H17ClF3N9O — CID 121348171

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCC(F)(F)F)n2)nc2c1C(c1ccc(Cl)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C22H17ClF3N9O/c23-11-3-4-14(28-7-11)22(10-1-2-10)15-16(27)32-17(33-18(15)34-20(22)36)13-8-35-19(29-9-30-35)12(31-13)5-6-21(24,25)26/h3-4,7-10H,1-2,5-6H2,(H3,27,32,33,34,36)
InChIKeyGMEBMHXLCRVCDL-UHFFFAOYSA-N
MW515.89 g/mol
LogP3.36
Rot. Bonds5

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

4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348171) has the molecular formula C22H17ClF3N9O and a molecular weight of 515.89 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348171
Molecular FormulaC22H17ClF3N9O
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCC(F)(F)F)n2)nc2c1C(c1ccc(Cl)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C22H17ClF3N9O/c23-11-3-4-14(28-7-11)22(10-1-2-10)15-16(27)32-17(33-18(15)34-20(22)36)13-8-35-19(29-9-30-35)12(31-13)5-6-21(24,25)26/h3-4,7-10H,1-2,5-6H2,(H3,27,32,33,34,36)
InChIKeyGMEBMHXLCRVCDL-UHFFFAOYSA-N
XLogP3.36
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[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-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[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-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348171) is 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[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-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[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-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(-c2cn3ncnc3c(CCC(F)(F)F)n2)nc2c1C(c1ccc(Cl)cn1)(C1CC1)C(=O)N2.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GMEBMHXLCRVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N9O/c23-11-3-4-14(28-7-11)22(10-1-2-10)15-16(27)32-17(33-18(15)34-20(22)36)13-8-35-19(29-9-30-35)12(31-13)5-6-21(24,25)26/h3-4,7-10H,1-2,5-6H2,(H3,27,32,33,34,36).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 515.89 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).