1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone

C22H22N6O — CID 117084022

IUPAC1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccnc3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C22H22N6O/c1-14(2)28-13-25-19-21(24-12-16-6-5-9-23-11-16)26-20(27-22(19)28)18-8-4-7-17(10-18)15(3)29/h4-11,13-14H,12H2,1-3H3,(H,24,26,27)
InChIKeyDCWWEZKLYWVLID-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.28
Rot. Bonds6

About 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone

1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone (PubChem CID 117084022) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
PubChem CID117084022
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccnc3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C22H22N6O/c1-14(2)28-13-25-19-21(24-12-16-6-5-9-23-11-16)26-20(27-22(19)28)18-8-4-7-17(10-18)15(3)29/h4-11,13-14H,12H2,1-3H3,(H,24,26,27)
InChIKeyDCWWEZKLYWVLID-UHFFFAOYSA-N
XLogP4.28
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

2-(2-aminopyrimidin-5-yl)-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994712
9-propan-2-yl-2-pyridin-3-yl-N-[(5-pyridin-4-yl-2-pyridinyl)methyl]purin-6-amine
CID 168994694
1-[3-[8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
CID 126473351
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990
4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486
2-azido-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994760
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone (CID 117084022) is 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCc3cccnc3)c3ncn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone?
The InChIKey is DCWWEZKLYWVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14(2)28-13-25-19-21(24-12-16-6-5-9-23-11-16)26-20(27-22(19)28)18-8-4-7-17(10-18)15(3)29/h4-11,13-14H,12H2,1-3H3,(H,24,26,27).
What are the key properties of 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone?
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone has a molecular weight of 386.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117084022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).