4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride

C33H42FN9O6S — CID 91273846

IUPAC4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride
SMILESNCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C33H42FN9O6S/c34-50(46,47)27-11-9-25(10-12-27)31(44)36-14-15-38-33-41-29(28-30(42-33)43(22-40-28)26-3-1-2-4-26)39-21-23-5-7-24(8-6-23)32(45)37-16-18-49-20-19-48-17-13-35/h5-12,22,26H,1-4,13-21,35H2,(H,36,44)(H,37,45)(H2,38,39,41,42)
InChIKeyODRZLUBJENLQST-UHFFFAOYSA-N
MW711.82 g/mol
LogP2.78
Rot. Bonds19

About 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride

4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 91273846) has the molecular formula C33H42FN9O6S and a molecular weight of 711.82 g/mol. Its IUPAC name is 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride
PubChem CID91273846
Molecular FormulaC33H42FN9O6S
Molecular Weight711.82 g/mol
Exact Mass711.30
IUPAC Name4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride
SMILESNCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C33H42FN9O6S/c34-50(46,47)27-11-9-25(10-12-27)31(44)36-14-15-38-33-41-29(28-30(42-33)43(22-40-28)26-3-1-2-4-26)39-21-23-5-7-24(8-6-23)32(45)37-16-18-49-20-19-48-17-13-35/h5-12,22,26H,1-4,13-21,35H2,(H,36,44)(H,37,45)(H2,38,39,41,42)
InChIKeyODRZLUBJENLQST-UHFFFAOYSA-N
XLogP2.78
TPSA204.48 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 23816148
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 23787287
2-N-(3-aminopropyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 154441598
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 23900750
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23956666
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23787429
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 23787281
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23984489

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride (CID 91273846) is 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride is NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCNC(=O)c3ccc(S(=O)(=O)F)cc3)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is ODRZLUBJENLQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN9O6S/c34-50(46,47)27-11-9-25(10-12-27)31(44)36-14-15-38-33-41-29(28-30(42-33)43(22-40-28)26-3-1-2-4-26)39-21-23-5-7-24(8-6-23)32(45)37-16-18-49-20-19-48-17-13-35/h5-12,22,26H,1-4,13-21,35H2,(H,36,44)(H,37,45)(H2,38,39,41,42).
What are the key properties of 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride?
4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 711.82 g/mol, XLogP of 2.78, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 91273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).