2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile

C20H22N10O — CID 155207407

IUPAC2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
SMILESCOC1CC(CC#N)(n2cc(-c3nc(-c4cc(N)n(C)n4)cn4nccc34)c(N)n2)C1
InChIInChI=1S/C20H22N10O/c1-28-17(22)7-14(26-28)15-11-29-16(3-6-24-29)18(25-15)13-10-30(27-19(13)23)20(4-5-21)8-12(9-20)31-2/h3,6-7,10-12H,4,8-9,22H2,1-2H3,(H2,23,27)
InChIKeyVLAOEAGJWZIBOC-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.58
Rot. Bonds5

About 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile

2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile (PubChem CID 155207407) has the molecular formula C20H22N10O and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
PubChem CID155207407
Molecular FormulaC20H22N10O
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
SMILESCOC1CC(CC#N)(n2cc(-c3nc(-c4cc(N)n(C)n4)cn4nccc34)c(N)n2)C1
InChIInChI=1S/C20H22N10O/c1-28-17(22)7-14(26-28)15-11-29-16(3-6-24-29)18(25-15)13-10-30(27-19(13)23)20(4-5-21)8-12(9-20)31-2/h3,6-7,10-12H,4,8-9,22H2,1-2H3,(H2,23,27)
InChIKeyVLAOEAGJWZIBOC-UHFFFAOYSA-N
XLogP1.58
TPSA150.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile (CID 155207407) is 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile is COC1CC(CC#N)(n2cc(-c3nc(-c4cc(N)n(C)n4)cn4nccc34)c(N)n2)C1.
What is the InChIKey of 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile?
The InChIKey is VLAOEAGJWZIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N10O/c1-28-17(22)7-14(26-28)15-11-29-16(3-6-24-29)18(25-15)13-10-30(27-19(13)23)20(4-5-21)8-12(9-20)31-2/h3,6-7,10-12H,4,8-9,22H2,1-2H3,(H2,23,27).
What are the key properties of 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile?
2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile has a molecular weight of 418.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-amino-4-[6-(5-amino-1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile is sourced from PubChem (CID 155207407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).