N-(6-chloro-7H-purin-2-yl)heptanamide

C12H16ClN5O — CID 114052494

IUPACN-(6-chloro-7H-purin-2-yl)heptanamide
SMILESCCCCCCC(=O)Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C12H16ClN5O/c1-2-3-4-5-6-8(19)16-12-17-10(13)9-11(18-12)15-7-14-9/h7H,2-6H2,1H3,(H2,14,15,16,17,18,19)
InChIKeyCAUKNQATHULRGP-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.92
Rot. Bonds6

About N-(6-chloro-7H-purin-2-yl)heptanamide

N-(6-chloro-7H-purin-2-yl)heptanamide (PubChem CID 114052494) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is N-(6-chloro-7H-purin-2-yl)heptanamide.

Molecular Properties

Compound NameN-(6-chloro-7H-purin-2-yl)heptanamide
PubChem CID114052494
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC NameN-(6-chloro-7H-purin-2-yl)heptanamide
SMILESCCCCCCC(=O)Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C12H16ClN5O/c1-2-3-4-5-6-8(19)16-12-17-10(13)9-11(18-12)15-7-14-9/h7H,2-6H2,1H3,(H2,14,15,16,17,18,19)
InChIKeyCAUKNQATHULRGP-UHFFFAOYSA-N
XLogP2.92
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-7H-purin-2-yl)-4-methylpentanamide
CID 114052462
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
6-chloro-2-pentyl-7H-purine
CID 10978232
N-pyrimidin-2-ylnonanamide
CID 4089811
N-pyrimidin-2-ylundecanamide
CID 4180610
N-pyrimidin-2-yltetradecanamide
CID 4052382
3-amino-N-(6-amino-7H-purin-2-yl)propanamide
CID 140616343
N-(6-chloro-7H-purin-2-yl)thiadiazole-5-carboxamide
CID 114052468
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
N-(2-chloro-4-pyridinyl)heptanamide
CID 15790514
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-7H-purin-2-yl)heptanamide?
The IUPAC name of N-(6-chloro-7H-purin-2-yl)heptanamide (CID 114052494) is N-(6-chloro-7H-purin-2-yl)heptanamide.
What is the SMILES notation for N-(6-chloro-7H-purin-2-yl)heptanamide?
The canonical SMILES for N-(6-chloro-7H-purin-2-yl)heptanamide is CCCCCCC(=O)Nc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of N-(6-chloro-7H-purin-2-yl)heptanamide?
The InChIKey is CAUKNQATHULRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-2-3-4-5-6-8(19)16-12-17-10(13)9-11(18-12)15-7-14-9/h7H,2-6H2,1H3,(H2,14,15,16,17,18,19).
What are the key properties of N-(6-chloro-7H-purin-2-yl)heptanamide?
N-(6-chloro-7H-purin-2-yl)heptanamide has a molecular weight of 281.75 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-7H-purin-2-yl)heptanamide is sourced from PubChem (CID 114052494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).