2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide

C21H26N6O2S — CID 143895903

IUPAC2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CCOCC2)n2ncc3c(SC4CC4)ccnc32)n1
InChIInChI=1S/C21H26N6O2S/c1-26-9-5-19(25-26)24-21(28)17(12-14-6-10-29-11-7-14)27-20-16(13-23-27)18(4-8-22-20)30-15-2-3-15/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,24,25,28)
InChIKeyUKJDFOWOKCPCGX-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.42
Rot. Bonds7

About 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide

2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide (PubChem CID 143895903) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
PubChem CID143895903
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CCOCC2)n2ncc3c(SC4CC4)ccnc32)n1
InChIInChI=1S/C21H26N6O2S/c1-26-9-5-19(25-26)24-21(28)17(12-14-6-10-29-11-7-14)27-20-16(13-23-27)18(4-8-22-20)30-15-2-3-15/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,24,25,28)
InChIKeyUKJDFOWOKCPCGX-UHFFFAOYSA-N
XLogP3.42
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide (CID 143895903) is 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide is Cn1ccc(NC(=O)C(CC2CCOCC2)n2ncc3c(SC4CC4)ccnc32)n1.
What is the InChIKey of 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is UKJDFOWOKCPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-26-9-5-19(25-26)24-21(28)17(12-14-6-10-29-11-7-14)27-20-16(13-23-27)18(4-8-22-20)30-15-2-3-15/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,24,25,28).
What are the key properties of 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 426.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 143895903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).