4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol

C25H35N7O2 — CID 155527869

IUPAC4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H35N7O2/c33-13-4-3-10-26-25-29-23(22-24(30-25)32(18-27-22)21-8-1-2-9-21)28-20-7-5-6-19(16-20)17-31-11-14-34-15-12-31/h5-7,16,18,21,33H,1-4,8-15,17H2,(H2,26,28,29,30)
InChIKeyKUOUBJAAAVPRED-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.70
Rot. Bonds10

About 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol

4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol (PubChem CID 155527869) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol
PubChem CID155527869
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H35N7O2/c33-13-4-3-10-26-25-29-23(22-24(30-25)32(18-27-22)21-8-1-2-9-21)28-20-7-5-6-19(16-20)17-31-11-14-34-15-12-31/h5-7,16,18,21,33H,1-4,8-15,17H2,(H2,26,28,29,30)
InChIKeyKUOUBJAAAVPRED-UHFFFAOYSA-N
XLogP3.70
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
Fadraciclib
CID 24983461
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
(125I)Apnea
CID 4397
Flt3-IN-3
CID 133081975
Apnea
CID 9952135
Bohemine
CID 2422
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol (CID 155527869) is 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol is OCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol?
The InChIKey is KUOUBJAAAVPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c33-13-4-3-10-26-25-29-23(22-24(30-25)32(18-27-22)21-8-1-2-9-21)28-20-7-5-6-19(16-20)17-31-11-14-34-15-12-31/h5-7,16,18,21,33H,1-4,8-15,17H2,(H2,26,28,29,30).
What are the key properties of 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol?
4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol has a molecular weight of 465.60 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 155527869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).