4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide

C22H28N6OS — CID 59743325

IUPAC4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide
SMILESCSC[C@@H](C)NC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1
InChIInChI=1S/C22H28N6OS/c1-15(14-30-2)25-21(29)16-7-9-18(10-8-16)26-22-23-12-11-20(27-22)28-19-6-4-3-5-17(19)13-24-28/h3-6,11-13,15-16,18H,7-10,14H2,1-2H3,(H,25,29)(H,23,26,27)/t15-,16?,18?/m1/s1
InChIKeyYOWPUKOCKICIAG-KLHKWILBSA-N
MW424.57 g/mol
LogP3.65
Rot. Bonds7

About 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide

4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 59743325) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide
PubChem CID59743325
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide
SMILESCSC[C@@H](C)NC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1
InChIInChI=1S/C22H28N6OS/c1-15(14-30-2)25-21(29)16-7-9-18(10-8-16)26-22-23-12-11-20(27-22)28-19-6-4-3-5-17(19)13-24-28/h3-6,11-13,15-16,18H,7-10,14H2,1-2H3,(H,25,29)(H,23,26,27)/t15-,16?,18?/m1/s1
InChIKeyYOWPUKOCKICIAG-KLHKWILBSA-N
XLogP3.65
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide (CID 59743325) is 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide is CSC[C@@H](C)NC(=O)C1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1.
What is the InChIKey of 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is YOWPUKOCKICIAG-KLHKWILBSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15(14-30-2)25-21(29)16-7-9-18(10-8-16)26-22-23-12-11-20(27-22)28-19-6-4-3-5-17(19)13-24-28/h3-6,11-13,15-16,18H,7-10,14H2,1-2H3,(H,25,29)(H,23,26,27)/t15-,16?,18?/m1/s1.
What are the key properties of 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide?
4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]-N-[(2R)-1-methylsulfanylpropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59743325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).