[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

C52H48N16O2 — CID 158249827

IUPAC[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESCN(C)C1CCN(c2ncc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ncc2[nH]1
InChIInChI=1S/C27H26N8O.C25H22N8O/c1-34(2)19-8-11-35(12-9-19)27-30-16-23-25(33-27)32-26(31-23)24(36)17-7-10-29-22(13-17)21-15-28-14-18-5-3-4-6-20(18)21;34-22(16-6-8-28-20(12-16)19-14-27-13-17-4-1-2-5-18(17)19)24-30-21-15-29-25(32-23(21)31-24)33-10-3-7-26-9-11-33/h3-7,10,13-16,19H,8-9,11-12H2,1-2H3,(H,30,31,32,33);1-2,4-6,8,12-15,26H,3,7,9-11H2,(H,29,30,31,32)
InChIKeyGGOPPLRTQHXJOD-UHFFFAOYSA-N
MW929.07 g/mol
LogP6.72
Rot. Bonds9

About [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (PubChem CID 158249827) has the molecular formula C52H48N16O2 and a molecular weight of 929.07 g/mol. Its IUPAC name is [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
PubChem CID158249827
Molecular FormulaC52H48N16O2
Molecular Weight929.07 g/mol
Exact Mass928.41
IUPAC Name[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESCN(C)C1CCN(c2ncc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ncc2[nH]1
InChIInChI=1S/C27H26N8O.C25H22N8O/c1-34(2)19-8-11-35(12-9-19)27-30-16-23-25(33-27)32-26(31-23)24(36)17-7-10-29-22(13-17)21-15-28-14-18-5-3-4-6-20(18)21;34-22(16-6-8-28-20(12-16)19-14-27-13-17-4-1-2-5-18(17)19)24-30-21-15-29-25(32-23(21)31-24)33-10-3-7-26-9-11-33/h3-7,10,13-16,19H,8-9,11-12H2,1-2H3,(H,30,31,32,33);1-2,4-6,8,12-15,26H,3,7,9-11H2,(H,29,30,31,32)
InChIKeyGGOPPLRTQHXJOD-UHFFFAOYSA-N
XLogP6.72
TPSA216.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.07
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(4-dimethylamino-piperidin-1-yl)-3H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-yl-benzonitrile
CID 46937330
{5-[4-(Dimethylamino)piperidin-1-Yl]-1h-Imidazo[4,5-B]pyridin-2-Yl}[2-(Isoquinolin-4-Yl)pyridin-4-Yl]methanone
CID 49785477
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 49786055
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide
CID 77107655
2-[2-(1H-imidazol-2-yl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190498
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-pyridin-3-yl-4-pyridinyl)methanone
CID 49785131
[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone
CID 5324326
(2-amino-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl)(1H-indol-3-yl)methanone
CID 5324328
2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 49784845
4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 49785561
[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 49785960
(2-isoquinolin-4-yl-4-pyridinyl)-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]methanone
CID 49785964

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The IUPAC name of [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (CID 158249827) is [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.
What is the SMILES notation for [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The canonical SMILES for [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is CN(C)C1CCN(c2ncc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ncc2[nH]1.
What is the InChIKey of [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The InChIKey is GGOPPLRTQHXJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O.C25H22N8O/c1-34(2)19-8-11-35(12-9-19)27-30-16-23-25(33-27)32-26(31-23)24(36)17-7-10-29-22(13-17)21-15-28-14-18-5-3-4-6-20(18)21;34-22(16-6-8-28-20(12-16)19-14-27-13-17-4-1-2-5-18(17)19)24-30-21-15-29-25(32-23(21)31-24)33-10-3-7-26-9-11-33/h3-7,10,13-16,19H,8-9,11-12H2,1-2H3,(H,30,31,32,33);1-2,4-6,8,12-15,26H,3,7,9-11H2,(H,29,30,31,32).
What are the key properties of [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone has a molecular weight of 929.07 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is sourced from PubChem (CID 158249827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).