2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine

C42H47BrN18 — CID 159109677

IUPAC2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine
SMILESBrc1ccccn1.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21
InChIInChI=1S/C21H23N9.C16H20N8.C5H4BrN/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;6-5-3-1-2-4-7-5/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H/t16-;12-;/m00./s1
InChIKeyKEIGWSGOQKGVKP-DLCSEWCFSA-N
MW883.87 g/mol
LogP5.93
Rot. Bonds9

About 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine

2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine (PubChem CID 159109677) has the molecular formula C42H47BrN18 and a molecular weight of 883.87 g/mol. Its IUPAC name is 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine.

Molecular Properties

Compound Name2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine
PubChem CID159109677
Molecular FormulaC42H47BrN18
Molecular Weight883.87 g/mol
Exact Mass882.34
IUPAC Name2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine
SMILESBrc1ccccn1.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21
InChIInChI=1S/C21H23N9.C16H20N8.C5H4BrN/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;6-5-3-1-2-4-7-5/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H/t16-;12-;/m00./s1
InChIKeyKEIGWSGOQKGVKP-DLCSEWCFSA-N
XLogP5.93
TPSA203.87 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.87
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine with MolForge

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Related Compounds

9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
N2-(4-amino-cyclohexyl)-N6-(6-bromo-pyridin-3-ylmethyl)-9-cyclopentyl-9H-purine-2,6-diamine
CID 73355074
8-cyclopentyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 42642089
9-cyclopentyl-N-(6-(4-(dimethylamino)-1-piperidinyl)-3-pyridinyl)-9H-pyrido[4',3':4,5]-pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299645
8-cyclopentyl-N-(5-methyl-6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299874
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-4-ylpurin-6-amine
CID 25053059
N-(5-piperazin-1-yl-2-pyridinyl)-8-propan-2-yl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 44132587
8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-amine
CID 44132744
9-Cyclopentyl-N-(5-(3,3-dimethylpiperazin-1-yl)pyridin-2-yl)-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine
CID 44132748
9-cyclopentyl-N-(5-(1-piperazinylmethyl)-2-pyridinyl)-9 H-pyrido[4',3':4,5]-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44132903

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine?
The IUPAC name of 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine (CID 159109677) is 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine.
What is the SMILES notation for 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine?
The canonical SMILES for 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine is Brc1ccccn1.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.
What is the InChIKey of 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine?
The InChIKey is KEIGWSGOQKGVKP-DLCSEWCFSA-N. The full InChI is InChI=1S/C21H23N9.C16H20N8.C5H4BrN/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;6-5-3-1-2-4-7-5/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H/t16-;12-;/m00./s1.
What are the key properties of 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine?
2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine has a molecular weight of 883.87 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine is sourced from PubChem (CID 159109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).