1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

C25H34N8O3S — CID 151950572

IUPAC1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cc(-c2cnc(N(C)C)nc2)c2c(C3CN(C)C3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C25H34N8O3S/c1-5-37(35,36)30-24(34)20-11-19(16-12-26-25(27-13-16)31(2)3)21-22(17-14-32(4)15-17)29-33(23(21)28-20)18-9-7-6-8-10-18/h11-13,17-18H,5-10,14-15H2,1-4H3,(H,30,34)
InChIKeyTWOFIWFGXNJWII-UHFFFAOYSA-N
MW526.67 g/mol
LogP2.57
Rot. Bonds7

About 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 151950572) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID151950572
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC Name1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cc(-c2cnc(N(C)C)nc2)c2c(C3CN(C)C3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C25H34N8O3S/c1-5-37(35,36)30-24(34)20-11-19(16-12-26-25(27-13-16)31(2)3)21-22(17-14-32(4)15-17)29-33(23(21)28-20)18-9-7-6-8-10-18/h11-13,17-18H,5-10,14-15H2,1-4H3,(H,30,34)
InChIKeyTWOFIWFGXNJWII-UHFFFAOYSA-N
XLogP2.57
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 151950572) is 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is CCS(=O)(=O)NC(=O)c1cc(-c2cnc(N(C)C)nc2)c2c(C3CN(C)C3)nn(C3CCCCC3)c2n1.
What is the InChIKey of 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is TWOFIWFGXNJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-5-37(35,36)30-24(34)20-11-19(16-12-26-25(27-13-16)31(2)3)21-22(17-14-32(4)15-17)29-33(23(21)28-20)18-9-7-6-8-10-18/h11-13,17-18H,5-10,14-15H2,1-4H3,(H,30,34).
What are the key properties of 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-N-ethylsulfonyl-3-(1-methylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 151950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).