2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid

C38H34BClF6N14O2 — CID 164963819

IUPAC2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid
SMILESCC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccncc3)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(Cl)nc21.OB(O)c1ccncc1
InChIInChI=1S/C19H16F3N7.C14H12ClF3N6.C5H6BNO2/c1-11(2)29-10-25-15-17(26-13-5-8-24-14(9-13)19(20,21)22)27-16(28-18(15)29)12-3-6-23-7-4-12;1-7(2)24-6-20-10-11(22-13(15)23-12(10)24)21-8-3-4-19-9(5-8)14(16,17)18;8-6(9)5-1-3-7-4-2-5/h3-11H,1-2H3,(H,24,26,27,28);3-7H,1-2H3,(H,19,21,22,23);1-4,8-9H
InChIKeyCEUKYURGQZERDW-UHFFFAOYSA-N
MW879.04 g/mol
LogP7.61
Rot. Bonds8

About 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid

2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid (PubChem CID 164963819) has the molecular formula C38H34BClF6N14O2 and a molecular weight of 879.04 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid
PubChem CID164963819
Molecular FormulaC38H34BClF6N14O2
Molecular Weight879.04 g/mol
Exact Mass878.27
IUPAC Name2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid
SMILESCC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccncc3)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(Cl)nc21.OB(O)c1ccncc1
InChIInChI=1S/C19H16F3N7.C14H12ClF3N6.C5H6BNO2/c1-11(2)29-10-25-15-17(26-13-5-8-24-14(9-13)19(20,21)22)27-16(28-18(15)29)12-3-6-23-7-4-12;1-7(2)24-6-20-10-11(22-13(15)23-12(10)24)21-8-3-4-19-9(5-8)14(16,17)18;8-6(9)5-1-3-7-4-2-5/h3-11H,1-2H3,(H,24,26,27,28);3-7H,1-2H3,(H,19,21,22,23);1-4,8-9H
InChIKeyCEUKYURGQZERDW-UHFFFAOYSA-N
XLogP7.61
TPSA203.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
8-(4-methylcyclohexyl)-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 58299617
8-(4,4-dimethylcyclohexyl)-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 58299870
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
CID 118578642
3-(cyclopropylmethyl)-N-(5-imidazo[1,2-a]pyrimidin-3-yl-2-pyridinyl)-7-methylimidazo[4,5-b]pyridin-5-amine
CID 122688198
8-(4-methylcyclohexyl)-N-(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 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654465
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid?
The IUPAC name of 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid (CID 164963819) is 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid.
What is the SMILES notation for 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid?
The canonical SMILES for 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid is CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccncc3)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(Cl)nc21.OB(O)c1ccncc1.
What is the InChIKey of 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid?
The InChIKey is CEUKYURGQZERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7.C14H12ClF3N6.C5H6BNO2/c1-11(2)29-10-25-15-17(26-13-5-8-24-14(9-13)19(20,21)22)27-16(28-18(15)29)12-3-6-23-7-4-12;1-7(2)24-6-20-10-11(22-13(15)23-12(10)24)21-8-3-4-19-9(5-8)14(16,17)18;8-6(9)5-1-3-7-4-2-5/h3-11H,1-2H3,(H,24,26,27,28);3-7H,1-2H3,(H,19,21,22,23);1-4,8-9H.
What are the key properties of 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid?
2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid has a molecular weight of 879.04 g/mol, XLogP of 7.61, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;pyridin-4-ylboronic acid is sourced from PubChem (CID 164963819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).