4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide

C26H33N9O — CID 78324039

IUPAC4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide
SMILESCn1cc(Nc2nc(NC3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1
InChIInChI=1S/C26H33N9O/c1-26(2,3)17-10-8-16(9-11-17)24(36)31-19-7-5-6-18(12-19)30-23-21-22(28-15-27-21)33-25(34-23)32-20-13-29-35(4)14-20/h8-11,13-15,18-19H,5-7,12H2,1-4H3,(H,31,36)(H3,27,28,30,32,33,34)
InChIKeyQFGQRAXSTLOSQJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.28
Rot. Bonds6

About 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide

4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide (PubChem CID 78324039) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide
PubChem CID78324039
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide
SMILESCn1cc(Nc2nc(NC3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1
InChIInChI=1S/C26H33N9O/c1-26(2,3)17-10-8-16(9-11-17)24(36)31-19-7-5-6-18(12-19)30-23-21-22(28-15-27-21)33-25(34-23)32-20-13-29-35(4)14-20/h8-11,13-15,18-19H,5-7,12H2,1-4H3,(H,31,36)(H3,27,28,30,32,33,34)
InChIKeyQFGQRAXSTLOSQJ-UHFFFAOYSA-N
XLogP4.28
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide (CID 78324039) is 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide is Cn1cc(Nc2nc(NC3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)c3[nH]cnc3n2)cn1.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide?
The InChIKey is QFGQRAXSTLOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-26(2,3)17-10-8-16(9-11-17)24(36)31-19-7-5-6-18(12-19)30-23-21-22(28-15-27-21)33-25(34-23)32-20-13-29-35(4)14-20/h8-11,13-15,18-19H,5-7,12H2,1-4H3,(H,31,36)(H3,27,28,30,32,33,34).
What are the key properties of 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide?
4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide has a molecular weight of 487.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-purin-6-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 78324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).