4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride

C24H35Cl2N7O — CID 70339848

IUPAC4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride
SMILESCCN(c1ccc(O)cc1)c1nc2cnc(NC3CCC(N)CC3)nc2n1C1CCCC1.Cl.Cl
InChIInChI=1S/C24H33N7O.2ClH/c1-2-30(18-11-13-20(32)14-12-18)24-28-21-15-26-23(27-17-9-7-16(25)8-10-17)29-22(21)31(24)19-5-3-4-6-19;;/h11-17,19,32H,2-10,25H2,1H3,(H,26,27,29);2*1H
InChIKeyNPCGTIWMEAVXIA-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.33
Rot. Bonds6

About 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride (PubChem CID 70339848) has the molecular formula C24H35Cl2N7O and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride
PubChem CID70339848
Molecular FormulaC24H35Cl2N7O
Molecular Weight508.50 g/mol
Exact Mass507.23
IUPAC Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride
SMILESCCN(c1ccc(O)cc1)c1nc2cnc(NC3CCC(N)CC3)nc2n1C1CCCC1.Cl.Cl
InChIInChI=1S/C24H33N7O.2ClH/c1-2-30(18-11-13-20(32)14-12-18)24-28-21-15-26-23(27-17-9-7-16(25)8-10-17)29-22(21)31(24)19-5-3-4-6-19;;/h11-17,19,32H,2-10,25H2,1H3,(H,26,27,29);2*1H
InChIKeyNPCGTIWMEAVXIA-UHFFFAOYSA-N
XLogP5.33
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride?
The IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride (CID 70339848) is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride.
What is the SMILES notation for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride?
The canonical SMILES for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride is CCN(c1ccc(O)cc1)c1nc2cnc(NC3CCC(N)CC3)nc2n1C1CCCC1.Cl.Cl.
What is the InChIKey of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride?
The InChIKey is NPCGTIWMEAVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O.2ClH/c1-2-30(18-11-13-20(32)14-12-18)24-28-21-15-26-23(27-17-9-7-16(25)8-10-17)29-22(21)31(24)19-5-3-4-6-19;;/h11-17,19,32H,2-10,25H2,1H3,(H,26,27,29);2*1H.
What are the key properties of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride?
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride has a molecular weight of 508.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride is sourced from PubChem (CID 70339848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).