4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate

C25H24ClN7O2 — CID 158847938

IUPAC4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
SMILESCc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2nc(-c3ccccc3)cn2c1
InChIInChI=1S/C25H24ClN7O2/c1-17-22-23(31-24(26)29-17)32(16-28-22)11-5-6-12-35-25(34)27-13-18-9-10-21-30-20(15-33(21)14-18)19-7-3-2-4-8-19/h2-4,7-10,14-16H,5-6,11-13H2,1H3,(H,27,34)
InChIKeyQZTDHZPVAUDHIP-UHFFFAOYSA-N
MW489.97 g/mol
LogP4.81
Rot. Bonds8

About 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate

4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate (PubChem CID 158847938) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
PubChem CID158847938
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
SMILESCc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2nc(-c3ccccc3)cn2c1
InChIInChI=1S/C25H24ClN7O2/c1-17-22-23(31-24(26)29-17)32(16-28-22)11-5-6-12-35-25(34)27-13-18-9-10-21-30-20(15-33(21)14-18)19-7-3-2-4-8-19/h2-4,7-10,14-16H,5-6,11-13H2,1H3,(H,27,34)
InChIKeyQZTDHZPVAUDHIP-UHFFFAOYSA-N
XLogP4.81
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Gsk-3494245
CID 126571915
Diphenyl purine derivative 4
CID 72712999
Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate
CID 53341503
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
Pumaprazole
CID 3052764
Imidazopyridine 12b
CID 5329348
Bms-066
CID 24825710
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?
The IUPAC name of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate (CID 158847938) is 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate.
What is the SMILES notation for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?
The canonical SMILES for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate is Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2nc(-c3ccccc3)cn2c1.
What is the InChIKey of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?
The InChIKey is QZTDHZPVAUDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-17-22-23(31-24(26)29-17)32(16-28-22)11-5-6-12-35-25(34)27-13-18-9-10-21-30-20(15-33(21)14-18)19-7-3-2-4-8-19/h2-4,7-10,14-16H,5-6,11-13H2,1H3,(H,27,34).
What are the key properties of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate has a molecular weight of 489.97 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate is sourced from PubChem (CID 158847938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).