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

C21H23N7OS — CID 121416471

IUPAC1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4sc(C(C)C)nc4C)ncc32)ccn1
InChIInChI=1S/C21H23N7OS/c1-12(2)20-26-14(4)18(30-20)11-24-21(29)27-19-8-15-9-25-28(17(15)10-23-19)16-5-6-22-13(3)7-16/h5-10,12H,11H2,1-4H3,(H2,23,24,27,29)
InChIKeyJZPXFHWNXWWPPS-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.33
Rot. Bonds5

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

1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416471) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416471
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4sc(C(C)C)nc4C)ncc32)ccn1
InChIInChI=1S/C21H23N7OS/c1-12(2)20-26-14(4)18(30-20)11-24-21(29)27-19-8-15-9-25-28(17(15)10-23-19)16-5-6-22-13(3)7-16/h5-10,12H,11H2,1-4H3,(H2,23,24,27,29)
InChIKeyJZPXFHWNXWWPPS-UHFFFAOYSA-N
XLogP4.33
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416471) is 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCc4sc(C(C)C)nc4C)ncc32)ccn1.
What is the InChIKey of 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is JZPXFHWNXWWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-12(2)20-26-14(4)18(30-20)11-24-21(29)27-19-8-15-9-25-28(17(15)10-23-19)16-5-6-22-13(3)7-16/h5-10,12H,11H2,1-4H3,(H2,23,24,27,29).
What are the key properties of 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 421.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).