3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol

C26H24N6OS — CID 58034513

IUPAC3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol
SMILESC=C(C)c1cc2ncc3nc(-c4cccs4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C26H24N6OS/c1-15(2)18-11-21-28-12-19-24(32(21)31-18)30-22(23(29-19)20-5-4-10-34-20)16-6-8-17(9-7-16)26(27)13-25(3,33)14-26/h4-12,33H,1,13-14,27H2,2-3H3
InChIKeyXVHVJXBWNOMPDV-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.80
Rot. Bonds4

About 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol (PubChem CID 58034513) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol
PubChem CID58034513
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol
SMILESC=C(C)c1cc2ncc3nc(-c4cccs4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C26H24N6OS/c1-15(2)18-11-21-28-12-19-24(32(21)31-18)30-22(23(29-19)20-5-4-10-34-20)16-6-8-17(9-7-16)26(27)13-25(3,33)14-26/h4-12,33H,1,13-14,27H2,2-3H3
InChIKeyXVHVJXBWNOMPDV-UHFFFAOYSA-N
XLogP4.80
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol (CID 58034513) is 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol is C=C(C)c1cc2ncc3nc(-c4cccs4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol?
The InChIKey is XVHVJXBWNOMPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-15(2)18-11-21-28-12-19-24(32(21)31-18)30-22(23(29-19)20-5-4-10-34-20)16-6-8-17(9-7-16)26(27)13-25(3,33)14-26/h4-12,33H,1,13-14,27H2,2-3H3.
What are the key properties of 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol has a molecular weight of 468.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 58034513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).