4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one

C18H21N7O — CID 174564801

IUPAC4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one
SMILES[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H21N7O/c1-11(25(2)3)8-14(19)16(26)12-4-6-13(7-5-12)24-18-15-17(21-9-20-15)22-10-23-18/h4-7,9-11,19H,8H2,1-3H3,(H2,20,21,22,23,24)/b19-14+
InChIKeyJLEVBRLUONIKOH-XMHGGMMESA-N
MW351.41 g/mol
LogP2.64
Rot. Bonds7

About 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one

4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one (PubChem CID 174564801) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one
PubChem CID174564801
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one
SMILES[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H21N7O/c1-11(25(2)3)8-14(19)16(26)12-4-6-13(7-5-12)24-18-15-17(21-9-20-15)22-10-23-18/h4-7,9-11,19H,8H2,1-3H3,(H2,20,21,22,23,24)/b19-14+
InChIKeyJLEVBRLUONIKOH-XMHGGMMESA-N
XLogP2.64
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl 4-(7H-purin-6-ylamino)benzoate
CID 2155038
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-7H-purin-6-amine
CID 108772051
3-methyl-1-(7H-purin-6-ylamino)butan-2-ol
CID 5042339
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-purin-6-amine
CID 108777633
2-methyl-N-(7H-purin-6-yl)propane-1-sulfonamide
CID 20832793
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone
CID 131713011

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one?
The IUPAC name of 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one (CID 174564801) is 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one.
What is the SMILES notation for 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one?
The canonical SMILES for 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one is [H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one?
The InChIKey is JLEVBRLUONIKOH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N7O/c1-11(25(2)3)8-14(19)16(26)12-4-6-13(7-5-12)24-18-15-17(21-9-20-15)22-10-23-18/h4-7,9-11,19H,8H2,1-3H3,(H2,20,21,22,23,24)/b19-14+.
What are the key properties of 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one?
4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one has a molecular weight of 351.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one is sourced from PubChem (CID 174564801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).