[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate

C41H34N14O3 — CID 158768186

IUPAC[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)[nH]c12.Nc1nccc(Nc2cc(-c3cc4cccc(CO)c4[nH]3)c3[nH]ncc3c2)n1
InChIInChI=1S/C21H17N7O2.C20H17N7O/c1-30-20(29)14-4-2-3-11-8-16(26-18(11)14)15-9-13(7-12-10-24-28-19(12)15)25-17-5-6-23-21(22)27-17;21-20-22-5-4-17(26-20)24-14-6-13-9-23-27-19(13)15(8-14)16-7-11-2-1-3-12(10-28)18(11)25-16/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27);1-9,25,28H,10H2,(H,23,27)(H3,21,22,24,26)
InChIKeyIPNHZDOWGCNOAJ-UHFFFAOYSA-N
MW770.82 g/mol
LogP6.93
Rot. Bonds8

About [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate

[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate (PubChem CID 158768186) has the molecular formula C41H34N14O3 and a molecular weight of 770.82 g/mol. Its IUPAC name is [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate
PubChem CID158768186
Molecular FormulaC41H34N14O3
Molecular Weight770.82 g/mol
Exact Mass770.29
IUPAC Name[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)[nH]c12.Nc1nccc(Nc2cc(-c3cc4cccc(CO)c4[nH]3)c3[nH]ncc3c2)n1
InChIInChI=1S/C21H17N7O2.C20H17N7O/c1-30-20(29)14-4-2-3-11-8-16(26-18(11)14)15-9-13(7-12-10-24-28-19(12)15)25-17-5-6-23-21(22)27-17;21-20-22-5-4-17(26-20)24-14-6-13-9-23-27-19(13)15(8-14)16-7-11-2-1-3-12(10-28)18(11)25-16/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27);1-9,25,28H,10H2,(H,23,27)(H3,21,22,24,26)
InChIKeyIPNHZDOWGCNOAJ-UHFFFAOYSA-N
XLogP6.93
TPSA263.13 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 56.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate with MolForge

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Related Compounds

2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265
methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate
CID 69062529
methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate
CID 147313249
lithium;carbanide;2-[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]propan-2-ol;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;oxolane
CID 157128540
lithium;azane;4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxamide;4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid;methane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;hydroxide
CID 160822049
2-[5-(2-Amino-pyrimidin-4-ylamino)-1H-indazol-7-yl]-1H-indole-7-carboxylic acid methyl ester
CID 59023856
2-[5-(2-amino-pyrimidin-4-ylamino)-1H-indazol-7-yl]-1H-indole-7-carboxylic acid
CID 59024137
methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-4-carboxylate
CID 59024412
4-(1H-indazol-5-ylamino)-2-morpholin-4-yl-6-phenylpyrimidine-5-carboxylic acid
CID 59789671
2-pyridin-3-yl-N-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]acetamide;3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoic acid
CID 69803977
methyl 2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]-1H-indole-7-carboxylate
CID 89329538
Methyl 3-(4-((1H-indazol-5-yl)amino)pyrimidin-2-yl)benzoate
CID 90095427

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate?
The IUPAC name of [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate (CID 158768186) is [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate.
What is the SMILES notation for [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate?
The canonical SMILES for [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate is COC(=O)c1cccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)[nH]c12.Nc1nccc(Nc2cc(-c3cc4cccc(CO)c4[nH]3)c3[nH]ncc3c2)n1.
What is the InChIKey of [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate?
The InChIKey is IPNHZDOWGCNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2.C20H17N7O/c1-30-20(29)14-4-2-3-11-8-16(26-18(11)14)15-9-13(7-12-10-24-28-19(12)15)25-17-5-6-23-21(22)27-17;21-20-22-5-4-17(26-20)24-14-6-13-9-23-27-19(13)15(8-14)16-7-11-2-1-3-12(10-28)18(11)25-16/h2-10,26H,1H3,(H,24,28)(H3,22,23,25,27);1-9,25,28H,10H2,(H,23,27)(H3,21,22,24,26).
What are the key properties of [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate?
[2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate has a molecular weight of 770.82 g/mol, XLogP of 6.93, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indol-7-yl]methanol;methyl 2-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-7-carboxylate is sourced from PubChem (CID 158768186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).