N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine

C47H37ClN18O2S — CID 162104430

IUPACN-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5nc[nH]c5c4)nc(Cl)nc32)cc1.Nc1ccc2cn[nH]c2c1.c1nc2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)nc4[nH]ccc34)cc2[nH]1
InChIInChI=1S/C20H15ClN6O2S.C20H15N9.C7H7N3/c1-12-2-5-14(6-3-12)30(28,29)27-9-8-15-18(25-20(21)26-19(15)27)24-13-4-7-16-17(10-13)23-11-22-16;1-2-13(7-16-11(1)9-24-29-16)26-20-27-18-14(5-6-21-18)19(28-20)25-12-3-4-15-17(8-12)23-10-22-15;8-6-2-1-5-4-9-10-7(5)3-6/h2-11H,1H3,(H,22,23)(H,24,25,26);1-10H,(H,22,23)(H,24,29)(H3,21,25,26,27,28);1-4H,8H2,(H,9,10)
InChIKeyZFHTZUHJCYSDKA-UHFFFAOYSA-N
MW953.46 g/mol
LogP9.59
Rot. Bonds8

About N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine

N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine (PubChem CID 162104430) has the molecular formula C47H37ClN18O2S and a molecular weight of 953.46 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine
PubChem CID162104430
Molecular FormulaC47H37ClN18O2S
Molecular Weight953.46 g/mol
Exact Mass952.28
IUPAC NameN-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5nc[nH]c5c4)nc(Cl)nc32)cc1.Nc1ccc2cn[nH]c2c1.c1nc2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)nc4[nH]ccc34)cc2[nH]1
InChIInChI=1S/C20H15ClN6O2S.C20H15N9.C7H7N3/c1-12-2-5-14(6-3-12)30(28,29)27-9-8-15-18(25-20(21)26-19(15)27)24-13-4-7-16-17(10-13)23-11-22-16;1-2-13(7-16-11(1)9-24-29-16)26-20-27-18-14(5-6-21-18)19(28-20)25-12-3-4-15-17(8-12)23-10-22-15;8-6-2-1-5-4-9-10-7(5)3-6/h2-11H,1H3,(H,22,23)(H,24,25,26);1-10H,(H,22,23)(H,24,29)(H3,21,25,26,27,28);1-4H,8H2,(H,9,10)
InChIKeyZFHTZUHJCYSDKA-UHFFFAOYSA-N
XLogP9.59
TPSA283.25 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.46
LogP ≤ 59.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine with MolForge

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Related Compounds

N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine
CID 59548323
1H-benzimidazole;1H-indazole;1H-indole;3-methyl-1H-indole;octakis(2-methylpropane);3-methyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-indole;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 159376260
N4-(1H-indazol-6-yl)-N2-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25195903
4-(4-(1H-indazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzenesulfonamide
CID 25195908
2-chloro-N-(1H-indazol-4-yl)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57585767
1-[4-[4-[[4-[(1-Methylindazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 57585785
4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
CID 58949338
1-(1-phenyl-1H-benzoimidazol-2-ylmethyl)-3-[1-(toluene-4-sulfonyl)-1H-indol-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 68158013
1-[1H-benzimidazol-2-yl(phenyl)methyl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 68158015
1-(4-(4-(4-(3-methyl-1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68579322
4-(4-(1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzenesulfonamide
CID 68579482
1-(4-(4-(4-(1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68579494

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine?
The IUPAC name of N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine (CID 162104430) is N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5nc[nH]c5c4)nc(Cl)nc32)cc1.Nc1ccc2cn[nH]c2c1.c1nc2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)nc4[nH]ccc34)cc2[nH]1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine?
The InChIKey is ZFHTZUHJCYSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O2S.C20H15N9.C7H7N3/c1-12-2-5-14(6-3-12)30(28,29)27-9-8-15-18(25-20(21)26-19(15)27)24-13-4-7-16-17(10-13)23-11-22-16;1-2-13(7-16-11(1)9-24-29-16)26-20-27-18-14(5-6-21-18)19(28-20)25-12-3-4-15-17(8-12)23-10-22-15;8-6-2-1-5-4-9-10-7(5)3-6/h2-11H,1H3,(H,22,23)(H,24,25,26);1-10H,(H,22,23)(H,24,29)(H3,21,25,26,27,28);1-4H,8H2,(H,9,10).
What are the key properties of N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine?
N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine has a molecular weight of 953.46 g/mol, XLogP of 9.59, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-(3H-benzimidazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1H-indazol-6-amine is sourced from PubChem (CID 162104430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).