2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol

C86H74BrCl2N37O3 — CID 165005462

IUPAC2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol
SMILESClc1nc(-n2ncc3ccccc32)c2[nH]cnc2n1.N#CCBr.N#CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCNCC2)cc1.[C-]#[N+]Cn1cnc2c(-n3ncc4ccccc43)nc(Cl)nc21
InChIInChI=1S/C24H22N12O.C24H21N9O.C14H8ClN7.C12H7ClN6.C10H14N2O.C2H2BrN/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18;1-16-7-21-8-17-11-12(21)19-14(15)20-13(11)22-10-5-3-2-4-9(10)6-18-22;13-12-17-10-9(14-6-15-10)11(18-12)19-8-4-2-1-3-7(8)5-16-19;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;3-1-2-4/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32);1-8,15-16,34H,10-14H2;2-6,8H,7H2;1-6H,(H,14,15,17,18);1-4,11,13H,5-8H2;1H2
InChIKeyIWXADXRZUHUWSR-UHFFFAOYSA-N
MW1824.60 g/mol
LogP11.23
Rot. Bonds13

About 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol

2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol (PubChem CID 165005462) has the molecular formula C86H74BrCl2N37O3 and a molecular weight of 1824.60 g/mol. Its IUPAC name is 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol.

Molecular Properties

Compound Name2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol
PubChem CID165005462
Molecular FormulaC86H74BrCl2N37O3
Molecular Weight1824.60 g/mol
Exact Mass1821.53
IUPAC Name2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol
SMILESClc1nc(-n2ncc3ccccc32)c2[nH]cnc2n1.N#CCBr.N#CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCNCC2)cc1.[C-]#[N+]Cn1cnc2c(-n3ncc4ccccc43)nc(Cl)nc21
InChIInChI=1S/C24H22N12O.C24H21N9O.C14H8ClN7.C12H7ClN6.C10H14N2O.C2H2BrN/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18;1-16-7-21-8-17-11-12(21)19-14(15)20-13(11)22-10-5-3-2-4-9(10)6-18-22;13-12-17-10-9(14-6-15-10)11(18-12)19-8-4-2-1-3-7(8)5-16-19;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;3-1-2-4/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32);1-8,15-16,34H,10-14H2;2-6,8H,7H2;1-6H,(H,14,15,17,18);1-4,11,13H,5-8H2;1H2
InChIKeyIWXADXRZUHUWSR-UHFFFAOYSA-N
XLogP11.23
TPSA451.86 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds13
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.60
LogP ≤ 511.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol with MolForge

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Related Compounds

4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102854
4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol
CID 155102945
3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
CID 157480661
2-(1-piperidin-4-ylpyrazolo[3,4-b]pyrazin-5-yl)-5-(1H-pyrazol-4-yl)phenol;2-(1-piperidin-4-ylpyrazolo[3,4-c]pyridazin-5-yl)-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[7-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-5H-pyrrolo[3,2-c]pyridazin-3-yl]phenol
CID 157664200
2-(7-piperidin-4-yl-5H-pyrrolo[3,2-c]pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[7-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,2-c]pyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[5-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolo[2,3-b]pyrazin-2-yl]phenol
CID 157682328
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(4-methylimidazol-1-yl)phenol;5-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;5-(1-methylpyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol;5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazolo[3,4-b]pyrazin-5-yl)phenol;2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenol
CID 157839013
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-5-yl)-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-5-imino-1-pyridin-3-yl-2H-pyrrol-3-ol;1-(3-hydroxy-5-methylphenyl)-5-imino-4-(1H-indol-2-yl)-2H-pyrrol-3-ol;5-imino-4-(1H-indol-2-yl)-1-piperidin-3-yl-2H-pyrrol-3-ol;5-imino-4-(1H-indol-2-yl)-1-pyridazin-3-yl-2H-pyrrol-3-ol
CID 158006811
2-[6-methoxy-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(methylamino)-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-(7-piperazin-1-yl-5H-pyrrolo[3,2-c]pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol
CID 158192534
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-3a,7a-dihydroindazol-5-yl)phenol;2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol;2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
CID 158345110
3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol
CID 158524605
3-[4-amino-1-[(2-piperidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;2-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluorophenol;2-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159202418
7-Methyl-4-[6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;4-[6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;4-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline;4-[6-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;4-pyrazolo[1,5-a]pyrimidin-3-ylquinoline;4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 159209714

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol?
The IUPAC name of 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol (CID 165005462) is 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol.
What is the SMILES notation for 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol?
The canonical SMILES for 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol is Clc1nc(-n2ncc3ccccc32)c2[nH]cnc2n1.N#CCBr.N#CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCNCC2)cc1.[C-]#[N+]Cn1cnc2c(-n3ncc4ccccc43)nc(Cl)nc21.
What is the InChIKey of 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol?
The InChIKey is IWXADXRZUHUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N12O.C24H21N9O.C14H8ClN7.C12H7ClN6.C10H14N2O.C2H2BrN/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18;1-16-7-21-8-17-11-12(21)19-14(15)20-13(11)22-10-5-3-2-4-9(10)6-18-22;13-12-17-10-9(14-6-15-10)11(18-12)19-8-4-2-1-3-7(8)5-16-19;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;3-1-2-4/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32);1-8,15-16,34H,10-14H2;2-6,8H,7H2;1-6H,(H,14,15,17,18);1-4,11,13H,5-8H2;1H2.
What are the key properties of 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol?
2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol has a molecular weight of 1824.60 g/mol, XLogP of 11.23, 13 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetonitrile;2-chloro-6-indazol-1-yl-9-(isocyanomethyl)purine;2-chloro-6-indazol-1-yl-7H-purine;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetonitrile;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol;4-piperazin-1-ylphenol is sourced from PubChem (CID 165005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).