1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C22H18N6OS — CID 121416661

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4csc5ccccc45)ncc32)ccn1
InChIInChI=1S/C22H18N6OS/c1-14-8-17(6-7-23-14)28-19-12-24-21(9-15(19)11-26-28)27-22(29)25-10-16-13-30-20-5-3-2-4-18(16)20/h2-9,11-13H,10H2,1H3,(H2,24,25,27,29)
InChIKeyXLESUHKGBXRKLS-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.66
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416661) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416661
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4csc5ccccc45)ncc32)ccn1
InChIInChI=1S/C22H18N6OS/c1-14-8-17(6-7-23-14)28-19-12-24-21(9-15(19)11-26-28)27-22(29)25-10-16-13-30-20-5-3-2-4-18(16)20/h2-9,11-13H,10H2,1H3,(H2,24,25,27,29)
InChIKeyXLESUHKGBXRKLS-UHFFFAOYSA-N
XLogP4.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416661) is 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCc4csc5ccccc45)ncc32)ccn1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is XLESUHKGBXRKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-14-8-17(6-7-23-14)28-19-12-24-21(9-15(19)11-26-28)27-22(29)25-10-16-13-30-20-5-3-2-4-18(16)20/h2-9,11-13H,10H2,1H3,(H2,24,25,27,29).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 414.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).