3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate

C37H51N15O4 — CID 70006042

IUPAC3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3nc[nH]c23)CC1.NC1CCC(Nc2nc(Nc3cccc(C(=O)O)c3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C19H30N8O2.C18H21N7O2/c1-2-29-19(28)27-9-7-14(8-10-27)23-17-15-16(22-11-21-15)25-18(26-17)24-13-5-3-12(20)4-6-13;19-11-4-6-12(7-5-11)23-18-24-15-14(20-9-21-15)16(25-18)22-13-3-1-2-10(8-13)17(26)27/h11-14H,2-10,20H2,1H3,(H3,21,22,23,24,25,26);1-3,8-9,11-12H,4-7,19H2,(H,26,27)(H3,20,21,22,23,24,25)
InChIKeyBYDJHXCHKSWGPZ-UHFFFAOYSA-N
MW769.92 g/mol
LogP4.54
Rot. Bonds10

About 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate

3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 70006042) has the molecular formula C37H51N15O4 and a molecular weight of 769.92 g/mol. Its IUPAC name is 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate
PubChem CID70006042
Molecular FormulaC37H51N15O4
Molecular Weight769.92 g/mol
Exact Mass769.42
IUPAC Name3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3nc[nH]c23)CC1.NC1CCC(Nc2nc(Nc3cccc(C(=O)O)c3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C19H30N8O2.C18H21N7O2/c1-2-29-19(28)27-9-7-14(8-10-27)23-17-15-16(22-11-21-15)25-18(26-17)24-13-5-3-12(20)4-6-13;19-11-4-6-12(7-5-11)23-18-24-15-14(20-9-21-15)16(25-18)22-13-3-1-2-10(8-13)17(26)27/h11-14H,2-10,20H2,1H3,(H3,21,22,23,24,25,26);1-3,8-9,11-12H,4-7,19H2,(H,26,27)(H3,20,21,22,23,24,25)
InChIKeyBYDJHXCHKSWGPZ-UHFFFAOYSA-N
XLogP4.54
TPSA275.92 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 54.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate (CID 70006042) is 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3nc[nH]c23)CC1.NC1CCC(Nc2nc(Nc3cccc(C(=O)O)c3)c3[nH]cnc3n2)CC1.
What is the InChIKey of 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is BYDJHXCHKSWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O2.C18H21N7O2/c1-2-29-19(28)27-9-7-14(8-10-27)23-17-15-16(22-11-21-15)25-18(26-17)24-13-5-3-12(20)4-6-13;19-11-4-6-12(7-5-11)23-18-24-15-14(20-9-21-15)16(25-18)22-13-3-1-2-10(8-13)17(26)27/h11-14H,2-10,20H2,1H3,(H3,21,22,23,24,25,26);1-3,8-9,11-12H,4-7,19H2,(H,26,27)(H3,20,21,22,23,24,25).
What are the key properties of 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate?
3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 769.92 g/mol, XLogP of 4.54, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70006042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).