CID 165081912

C48H60BN12O8U — CID 165081912

IUPAC—
SMILESC1CCOC1.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1N.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1NC(=O)c1cnn2cccnc12.O=C(O)c1cnn2cccnc12.[3H][B][3H].[U]
InChIInChI=1S/C22H24N6O3.C15H21N3O2.C7H5N3O2.C4H8O.BH2.U/c1-22(2,30)14-8-15(9-14)28-12-13-7-18(19(31-3)10-17(13)26-28)25-21(29)16-11-24-27-6-4-5-23-20(16)27;1-15(2,19)10-5-11(6-10)18-8-9-4-12(16)14(20-3)7-13(9)17-18;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-2-4-5-3-1;;/h4-7,10-12,14-15,30H,8-9H2,1-3H3,(H,25,29);4,7-8,10-11,19H,5-6,16H2,1-3H3;1-4H,(H,11,12);1-4H2;1H2;/i;;;;1T2;
InChIKeyMKTJXRHBPFLBHI-DMNAFPGBSA-N
MW1185.94 g/mol
LogP5.72
Rot. Bonds9

About CID 165081912

CID 165081912 (PubChem CID 165081912) has the molecular formula C48H60BN12O8U and a molecular weight of 1185.94 g/mol.

Molecular Properties

Compound NameCID 165081912
PubChem CID165081912
Molecular FormulaC48H60BN12O8U
Molecular Weight1185.94 g/mol
Exact Mass1185.54
IUPAC Name—
SMILESC1CCOC1.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1N.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1NC(=O)c1cnn2cccnc12.O=C(O)c1cnn2cccnc12.[3H][B][3H].[U]
InChIInChI=1S/C22H24N6O3.C15H21N3O2.C7H5N3O2.C4H8O.BH2.U/c1-22(2,30)14-8-15(9-14)28-12-13-7-18(19(31-3)10-17(13)26-28)25-21(29)16-11-24-27-6-4-5-23-20(16)27;1-15(2,19)10-5-11(6-10)18-8-9-4-12(16)14(20-3)7-13(9)17-18;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-2-4-5-3-1;;/h4-7,10-12,14-15,30H,8-9H2,1-3H3,(H,25,29);4,7-8,10-11,19H,5-6,16H2,1-3H3;1-4H,(H,11,12);1-4H2;1H2;/i;;;;1T2;
InChIKeyMKTJXRHBPFLBHI-DMNAFPGBSA-N
XLogP5.72
TPSA256.59 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.94
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-amino-6-methoxyindazol-2-yl)cyclobutyl]propan-2-ol;N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;methane;2-methylpyridine-4-carboxylic acid;oxolane
CID 164999505
N-(2-piperidin-4-yl-6-propan-2-yloxyindazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536866
N-[6-(cyclopropylmethoxy)-2-(4-formylcyclohexyl)indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167251117
N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-methoxyindazol-5-yl]quinoxaline-2-carboxamide
CID 154970389
N-[6-(difluoromethyl)-2-(4-methylcyclohexyl)indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155752308
2-[(1R,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 171034189
2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396346
N-[6-(cyclopropylmethoxy)-2-methylindazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536715
2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-methoxyindazole-5-carboxamide
CID 175556077
N-(5-methoxy-2-methyl-1H-indol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056166
dimagnesium;carbanide;bis(N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide);bis(methyl 3-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]cyclobutane-1-carboxylate);dibromide
CID 164986879
6-methoxy-2-[(1S,2S)-2-methyl-4-(methylamino)cyclohexyl]-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396571

Frequently Asked Questions

What is the IUPAC name of CID 165081912?
The IUPAC name of CID 165081912 (CID 165081912) is not available.
What is the SMILES notation for CID 165081912?
The canonical SMILES for CID 165081912 is C1CCOC1.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1N.COc1cc2nn(C3CC(C(C)(C)O)C3)cc2cc1NC(=O)c1cnn2cccnc12.O=C(O)c1cnn2cccnc12.[3H][B][3H].[U].
What is the InChIKey of CID 165081912?
The InChIKey is MKTJXRHBPFLBHI-DMNAFPGBSA-N. The full InChI is InChI=1S/C22H24N6O3.C15H21N3O2.C7H5N3O2.C4H8O.BH2.U/c1-22(2,30)14-8-15(9-14)28-12-13-7-18(19(31-3)10-17(13)26-28)25-21(29)16-11-24-27-6-4-5-23-20(16)27;1-15(2,19)10-5-11(6-10)18-8-9-4-12(16)14(20-3)7-13(9)17-18;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-2-4-5-3-1;;/h4-7,10-12,14-15,30H,8-9H2,1-3H3,(H,25,29);4,7-8,10-11,19H,5-6,16H2,1-3H3;1-4H,(H,11,12);1-4H2;1H2;/i;;;;1T2;.
What are the key properties of CID 165081912?
CID 165081912 has a molecular weight of 1185.94 g/mol, XLogP of 5.72, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165081912 is sourced from PubChem (CID 165081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).