2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C26H30F2N8 — CID 170267332

IUPAC2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1Nc2nc(-c3cn4ncnc4c(CCCC)n3)nc(N)c2C1(C)C1=CC(C)=C(C(C)(F)F)CC1
InChIInChI=1S/C26H30F2N8/c1-6-7-8-18-24-30-13-31-36(24)12-19(33-18)22-34-21(29)20-23(35-22)32-15(3)25(20,4)16-9-10-17(14(2)11-16)26(5,27)28/h11-13H,3,6-10H2,1-2,4-5H3,(H3,29,32,34,35)
InChIKeyYOYWRIBOEIXUEU-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.39
Rot. Bonds6

About 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170267332) has the molecular formula C26H30F2N8 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170267332
Molecular FormulaC26H30F2N8
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1Nc2nc(-c3cn4ncnc4c(CCCC)n3)nc(N)c2C1(C)C1=CC(C)=C(C(C)(F)F)CC1
InChIInChI=1S/C26H30F2N8/c1-6-7-8-18-24-30-13-31-36(24)12-19(33-18)22-34-21(29)20-23(35-22)32-15(3)25(20,4)16-9-10-17(14(2)11-16)26(5,27)28/h11-13H,3,6-10H2,1-2,4-5H3,(H3,29,32,34,35)
InChIKeyYOYWRIBOEIXUEU-UHFFFAOYSA-N
XLogP5.39
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 170267332) is 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C1Nc2nc(-c3cn4ncnc4c(CCCC)n3)nc(N)c2C1(C)C1=CC(C)=C(C(C)(F)F)CC1.
What is the InChIKey of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YOYWRIBOEIXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8/c1-6-7-8-18-24-30-13-31-36(24)12-19(33-18)22-34-21(29)20-23(35-22)32-15(3)25(20,4)16-9-10-17(14(2)11-16)26(5,27)28/h11-13H,3,6-10H2,1-2,4-5H3,(H3,29,32,34,35).
What are the key properties of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 492.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170267332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).