(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol

C18H15F2N5OS — CID 172542411

IUPAC(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol
SMILESCn1cc2cc(-c3ncc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)14(26)12-4-18(19,20)5-12/h2-3,6-8,12,14,26H,4-5H2,1H3
InChIKeyNLRHWYNXNMODBX-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.72
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol

(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 172542411) has the molecular formula C18H15F2N5OS and a molecular weight of 387.42 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol
PubChem CID172542411
Molecular FormulaC18H15F2N5OS
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol
SMILESCn1cc2cc(-c3ncc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)14(26)12-4-18(19,20)5-12/h2-3,6-8,12,14,26H,4-5H2,1H3
InChIKeyNLRHWYNXNMODBX-UHFFFAOYSA-N
XLogP3.72
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol?
The IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol (CID 172542411) is (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol?
The canonical SMILES for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol is Cn1cc2cc(-c3ncc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol?
The InChIKey is NLRHWYNXNMODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5OS/c1-25-8-11-2-9(6-22-16(11)24-25)15-21-7-10-3-13(27-17(10)23-15)14(26)12-4-18(19,20)5-12/h2-3,6-8,12,14,26H,4-5H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol?
(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 387.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 172542411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).