2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide

C42H49BrN16O4 — CID 161065580

IUPAC2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide
SMILESBrc1ccccn1.CCn1c(C(=O)Nc2ccccn2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.CCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H24N8O2.C16H21N7O2.C5H4BrN/c1-2-29-18-16(27-19(29)20(30)26-15-5-3-4-9-22-15)17(23-12-24-18)25-14-8-10-28(11-14)21(31)13-6-7-13;1-2-23-14-11(21-15(23)12(17)24)13(18-8-19-14)20-10-5-6-22(7-10)16(25)9-3-4-9;6-5-3-1-2-4-7-5/h3-5,9,12-14H,2,6-8,10-11H2,1H3,(H,22,26,30)(H,23,24,25);8-10H,2-7H2,1H3,(H2,17,24)(H,18,19,20);1-4H/t14-;10-;/m00./s1
InChIKeyUDZCKZCAACPBBX-YOXOOFMUSA-N
MW921.87 g/mol
LogP4.13
Rot. Bonds11

About 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide

2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide (PubChem CID 161065580) has the molecular formula C42H49BrN16O4 and a molecular weight of 921.87 g/mol. Its IUPAC name is 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide.

Molecular Properties

Compound Name2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide
PubChem CID161065580
Molecular FormulaC42H49BrN16O4
Molecular Weight921.87 g/mol
Exact Mass920.33
IUPAC Name2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide
SMILESBrc1ccccn1.CCn1c(C(=O)Nc2ccccn2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.CCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H24N8O2.C16H21N7O2.C5H4BrN/c1-2-29-18-16(27-19(29)20(30)26-15-5-3-4-9-22-15)17(23-12-24-18)25-14-8-10-28(11-14)21(31)13-6-7-13;1-2-23-14-11(21-15(23)12(17)24)13(18-8-19-14)20-10-5-6-22(7-10)16(25)9-3-4-9;6-5-3-1-2-4-7-5/h3-5,9,12-14H,2,6-8,10-11H2,1H3,(H,22,26,30)(H,23,24,25);8-10H,2-7H2,1H3,(H2,17,24)(H,18,19,20);1-4H/t14-;10-;/m00./s1
InChIKeyUDZCKZCAACPBBX-YOXOOFMUSA-N
XLogP4.13
TPSA249.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.87
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide with MolForge

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Related Compounds

N-(2-fluoroethyl)-9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 89984144
ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 158078671
dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate
CID 158167255
(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 166517964
(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518254
(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 166772425
(1R,3S)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169855184
(3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169858771
1-[3-[[9-[2-(2-Oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117079219
N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66802027
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 68070398
2-Bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
CID 89179459

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide?
The IUPAC name of 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide (CID 161065580) is 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide.
What is the SMILES notation for 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide?
The canonical SMILES for 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide is Brc1ccccn1.CCn1c(C(=O)Nc2ccccn2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.CCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide?
The InChIKey is UDZCKZCAACPBBX-YOXOOFMUSA-N. The full InChI is InChI=1S/C21H24N8O2.C16H21N7O2.C5H4BrN/c1-2-29-18-16(27-19(29)20(30)26-15-5-3-4-9-22-15)17(23-12-24-18)25-14-8-10-28(11-14)21(31)13-6-7-13;1-2-23-14-11(21-15(23)12(17)24)13(18-8-19-14)20-10-5-6-22(7-10)16(25)9-3-4-9;6-5-3-1-2-4-7-5/h3-5,9,12-14H,2,6-8,10-11H2,1H3,(H,22,26,30)(H,23,24,25);8-10H,2-7H2,1H3,(H2,17,24)(H,18,19,20);1-4H/t14-;10-;/m00./s1.
What are the key properties of 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide?
2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide has a molecular weight of 921.87 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethylpurine-8-carboxamide;6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-pyridin-2-ylpurine-8-carboxamide is sourced from PubChem (CID 161065580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).