[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C29H38N8O3 — CID 10121839

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38N8O3/c30-19-6-8-20(9-7-19)33-29-34-26(25-27(35-29)37(16-31-25)22-3-1-2-4-22)32-21-11-13-36(14-12-21)28(38)18-5-10-23-24(15-18)40-17-39-23/h5,10,15-16,19-22H,1-4,6-9,11-14,17,30H2,(H2,32,33,34,35)
InChIKeySMZMTQNIAJUOIJ-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.07
Rot. Bonds6

About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 10121839) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID10121839
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38N8O3/c30-19-6-8-20(9-7-19)33-29-34-26(25-27(35-29)37(16-31-25)22-3-1-2-4-22)32-21-11-13-36(14-12-21)28(38)18-5-10-23-24(15-18)40-17-39-23/h5,10,15-16,19-22H,1-4,6-9,11-14,17,30H2,(H2,32,33,34,35)
InChIKeySMZMTQNIAJUOIJ-UHFFFAOYSA-N
XLogP4.07
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 10144623
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
CID 10211136
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 91464326
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 10121839) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is NC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is SMZMTQNIAJUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c30-19-6-8-20(9-7-19)33-29-34-26(25-27(35-29)37(16-31-25)22-3-1-2-4-22)32-21-11-13-36(14-12-21)28(38)18-5-10-23-24(15-18)40-17-39-23/h5,10,15-16,19-22H,1-4,6-9,11-14,17,30H2,(H2,32,33,34,35).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 546.68 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 10121839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).