4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid

C30H35N7O3 — CID 21362587

IUPAC4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H35N7O3/c1-18(2)37-17-32-26-27(35-30(36-28(26)37)34-25-14-12-24(13-15-25)33-19(3)38)31-16-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(39)40/h4-11,17-18,24-25H,12-16H2,1-3H3,(H,33,38)(H,39,40)(H2,31,34,35,36)
InChIKeyWOUHOMVHEWSJAO-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.24
Rot. Bonds9

About 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid

4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 21362587) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
PubChem CID21362587
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H35N7O3/c1-18(2)37-17-32-26-27(35-30(36-28(26)37)34-25-14-12-24(13-15-25)33-19(3)38)31-16-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(39)40/h4-11,17-18,24-25H,12-16H2,1-3H3,(H,33,38)(H,39,40)(H2,31,34,35,36)
InChIKeyWOUHOMVHEWSJAO-UHFFFAOYSA-N
XLogP5.24
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid (CID 21362587) is 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is WOUHOMVHEWSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-18(2)37-17-32-26-27(35-30(36-28(26)37)34-25-14-12-24(13-15-25)33-19(3)38)31-16-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(39)40/h4-11,17-18,24-25H,12-16H2,1-3H3,(H,33,38)(H,39,40)(H2,31,34,35,36).
What are the key properties of 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 541.66 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 21362587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).