4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid

C29H39N7O4 — CID 69371570

IUPAC4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid
SMILESCN(c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C3CCCC3)c2n1)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39N7O4/c1-29(2,3)40-28(39)32-20-13-15-21(16-14-20)35(4)27-33-24(31-19-11-9-18(10-12-19)26(37)38)23-25(34-27)36(17-30-23)22-7-5-6-8-22/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,34)
InChIKeyKIJRRDGEPRBKEN-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.66
Rot. Bonds7

About 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid

4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid (PubChem CID 69371570) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid
PubChem CID69371570
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid
SMILESCN(c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C3CCCC3)c2n1)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39N7O4/c1-29(2,3)40-28(39)32-20-13-15-21(16-14-20)35(4)27-33-24(31-19-11-9-18(10-12-19)26(37)38)23-25(34-27)36(17-30-23)22-7-5-6-8-22/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,34)
InChIKeyKIJRRDGEPRBKEN-UHFFFAOYSA-N
XLogP5.66
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid?
The IUPAC name of 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid (CID 69371570) is 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid?
The canonical SMILES for 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid is CN(c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C3CCCC3)c2n1)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid?
The InChIKey is KIJRRDGEPRBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-29(2,3)40-28(39)32-20-13-15-21(16-14-20)35(4)27-33-24(31-19-11-9-18(10-12-19)26(37)38)23-25(34-27)36(17-30-23)22-7-5-6-8-22/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,34).
What are the key properties of 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid?
4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid has a molecular weight of 549.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid is sourced from PubChem (CID 69371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).