2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine

C25H36N10O — CID 151352382

IUPAC2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H36N10O/c26-24(27)28-10-3-11-29-25-32-22(21-23(33-25)35(17-30-21)20-4-1-2-5-20)31-19-8-6-18(7-9-19)16-34-12-14-36-15-13-34/h6-9,17,20H,1-5,10-16H2,(H4,26,27,28)(H2,29,31,32,33)
InChIKeyOMTDVDZGKPJABO-UHFFFAOYSA-N
MW492.63 g/mol
LogP2.59
Rot. Bonds10

About 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine

2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine (PubChem CID 151352382) has the molecular formula C25H36N10O and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine
PubChem CID151352382
Molecular FormulaC25H36N10O
Molecular Weight492.63 g/mol
Exact Mass492.31
IUPAC Name2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H36N10O/c26-24(27)28-10-3-11-29-25-32-22(21-23(33-25)35(17-30-21)20-4-1-2-5-20)31-19-8-6-18(7-9-19)16-34-12-14-36-15-13-34/h6-9,17,20H,1-5,10-16H2,(H4,26,27,28)(H2,29,31,32,33)
InChIKeyOMTDVDZGKPJABO-UHFFFAOYSA-N
XLogP2.59
TPSA144.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine
CID 150356248
9-cyclohexyl-2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117092719
[4-[[2-(3-aminopropylamino)-9-cyclopentylpurin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 151387867
4-[[9-cyclopentyl-6-[(6-morpholin-4-yl-3-pyridinyl)amino]purin-2-yl]amino]butylurea
CID 162511206
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
2-N-(3-aminopropyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 154441598
2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide
CID 157235463
3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide
CID 162511222
2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine
CID 142432629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine (CID 151352382) is 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine is NC(N)=NCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?
The InChIKey is OMTDVDZGKPJABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O/c26-24(27)28-10-3-11-29-25-32-22(21-23(33-25)35(17-30-21)20-4-1-2-5-20)31-19-8-6-18(7-9-19)16-34-12-14-36-15-13-34/h6-9,17,20H,1-5,10-16H2,(H4,26,27,28)(H2,29,31,32,33).
What are the key properties of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?
2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine has a molecular weight of 492.63 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine is sourced from PubChem (CID 151352382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).