6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine

C29H33N9O — CID 117089964

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
SMILESc1ccc2[nH]c(CNc3nc(Nc4ccc(N5CCOCC5)cc4)nc4c3ncn4C3CCCCC3)nc2c1
InChIInChI=1S/C29H33N9O/c1-2-6-22(7-3-1)38-19-31-26-27(30-18-25-33-23-8-4-5-9-24(23)34-25)35-29(36-28(26)38)32-20-10-12-21(13-11-20)37-14-16-39-17-15-37/h4-5,8-13,19,22H,1-3,6-7,14-18H2,(H,33,34)(H2,30,32,35,36)
InChIKeyWXLCEQXYVDPKLC-UHFFFAOYSA-N
MW523.65 g/mol
LogP5.40
Rot. Bonds7

About 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine (PubChem CID 117089964) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
PubChem CID117089964
Molecular FormulaC29H33N9O
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
SMILESc1ccc2[nH]c(CNc3nc(Nc4ccc(N5CCOCC5)cc4)nc4c3ncn4C3CCCCC3)nc2c1
InChIInChI=1S/C29H33N9O/c1-2-6-22(7-3-1)38-19-31-26-27(30-18-25-33-23-8-4-5-9-24(23)34-25)35-29(36-28(26)38)32-20-10-12-21(13-11-20)37-14-16-39-17-15-37/h4-5,8-13,19,22H,1-3,6-7,14-18H2,(H,33,34)(H2,30,32,35,36)
InChIKeyWXLCEQXYVDPKLC-UHFFFAOYSA-N
XLogP5.40
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117089912
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylpurin-6-amine
CID 117085834
9-cyclohexyl-2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117092719
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
CID 118420836
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
CID 117081549
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117089131
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324

Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine (CID 117089964) is 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine is c1ccc2[nH]c(CNc3nc(Nc4ccc(N5CCOCC5)cc4)nc4c3ncn4C3CCCCC3)nc2c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine?
The InChIKey is WXLCEQXYVDPKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-2-6-22(7-3-1)38-19-31-26-27(30-18-25-33-23-8-4-5-9-24(23)34-25)35-29(36-28(26)38)32-20-10-12-21(13-11-20)37-14-16-39-17-15-37/h4-5,8-13,19,22H,1-3,6-7,14-18H2,(H,33,34)(H2,30,32,35,36).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine has a molecular weight of 523.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine is sourced from PubChem (CID 117089964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).