3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide

C18H28N6O — CID 165416236

IUPAC3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide
SMILESCC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H28N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
InChIKeyYUSKQHZYIKIRME-AWEZNQCLSA-N
MW344.46 g/mol
LogP3.02
Rot. Bonds8

About 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide

3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide (PubChem CID 165416236) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide
PubChem CID165416236
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide
SMILESCC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H28N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
InChIKeyYUSKQHZYIKIRME-AWEZNQCLSA-N
XLogP3.02
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[2-chloro-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
CID 127026516
6-[(2-amino-7H-purin-6-yl)amino]-N-hydroxyhexanamide
CID 127027439
7-[(2-amino-7H-purin-6-yl)amino]-N-hydroxyheptanamide
CID 127027441
N-hydroxy-7-(7H-purin-6-ylamino)heptanamide
CID 127042095
1-cyclohexyl-3-(7H-purin-6-yl)urea
CID 3815754
3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
CID 58293343
3-oxo-3-[2-(7H-purin-6-yl)-2,6-diazaspiro[4.5]decan-6-yl]propanenitrile
CID 58293401
1-(7H-purin-6-yl)piperidine-4-carboxamide
CID 756695
1-(6-Aminopurin-9-yl)octan-1-one
CID 69453305
N-Purin-6-ylnonanamide
CID 52916
N-(3,3,5-trimethylcyclohexyl)-9H-purin-6-amine
CID 5064557
2-[6-(cyclopentylamino)purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 44456778

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide (CID 165416236) is 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide is CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide?
The InChIKey is YUSKQHZYIKIRME-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1.
What are the key properties of 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide?
3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide has a molecular weight of 344.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[(2S)-1-(7H-purin-6-ylamino)butan-2-yl]propanamide is sourced from PubChem (CID 165416236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).