5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide

C49H53IN9O3- — CID 161260911

IUPAC5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide
SMILESCC(C)(C)c1ccc(C(=O)O)nc1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CCC(=O)c1ccc(C(C)(C)C)cn1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN.[I-]
InChIInChI=1S/C25H26N4O.C14H14N4.C10H13NO2.HI/c1-16-13-18(23-20-11-12-26-24(20)29-15-28-23)6-5-17(16)7-10-22(30)21-9-8-19(14-27-21)25(2,3)4;1-9-6-10(2-3-11(9)7-15)13-12-4-5-16-14(12)18-8-17-13;1-10(2,3)7-4-5-8(9(12)13)11-6-7;/h5-6,8-9,11-15H,7,10H2,1-4H3,(H,26,28,29);2-6,8H,7,15H2,1H3,(H,16,17,18);4-6H,1-3H3,(H,12,13);1H/p-1
InChIKeyXIVHCJFRIJMSTB-UHFFFAOYSA-M
MW942.93 g/mol
LogP6.91
Rot. Bonds8

About 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide

5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide (PubChem CID 161260911) has the molecular formula C49H53IN9O3- and a molecular weight of 942.93 g/mol. Its IUPAC name is 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide.

Molecular Properties

Compound Name5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide
PubChem CID161260911
Molecular FormulaC49H53IN9O3-
Molecular Weight942.93 g/mol
Exact Mass942.33
IUPAC Name5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide
SMILESCC(C)(C)c1ccc(C(=O)O)nc1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CCC(=O)c1ccc(C(C)(C)C)cn1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN.[I-]
InChIInChI=1S/C25H26N4O.C14H14N4.C10H13NO2.HI/c1-16-13-18(23-20-11-12-26-24(20)29-15-28-23)6-5-17(16)7-10-22(30)21-9-8-19(14-27-21)25(2,3)4;1-9-6-10(2-3-11(9)7-15)13-12-4-5-16-14(12)18-8-17-13;1-10(2,3)7-4-5-8(9(12)13)11-6-7;/h5-6,8-9,11-15H,7,10H2,1-4H3,(H,26,28,29);2-6,8H,7,15H2,1H3,(H,16,17,18);4-6H,1-3H3,(H,12,13);1H/p-1
InChIKeyXIVHCJFRIJMSTB-UHFFFAOYSA-M
XLogP6.91
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.93
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide with MolForge

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Related Compounds

2-cyclopentyl-4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
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CID 162655430
4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
CID 162661255
4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 171513291
4-[5-(3-amino-1-isoquinolinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 57871073
5-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid
CID 68169996
5-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-methylpyridine-2-carboxylic acid
CID 89620823
6-[2-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 137355910
3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
CID 140676895
4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid
CID 145019592
2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 159005347
4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 159628151

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide?
The IUPAC name of 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide (CID 161260911) is 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide.
What is the SMILES notation for 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide?
The canonical SMILES for 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide is CC(C)(C)c1ccc(C(=O)O)nc1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CCC(=O)c1ccc(C(C)(C)C)cn1.Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN.[I-].
What is the InChIKey of 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide?
The InChIKey is XIVHCJFRIJMSTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N4O.C14H14N4.C10H13NO2.HI/c1-16-13-18(23-20-11-12-26-24(20)29-15-28-23)6-5-17(16)7-10-22(30)21-9-8-19(14-27-21)25(2,3)4;1-9-6-10(2-3-11(9)7-15)13-12-4-5-16-14(12)18-8-17-13;1-10(2,3)7-4-5-8(9(12)13)11-6-7;/h5-6,8-9,11-15H,7,10H2,1-4H3,(H,26,28,29);2-6,8H,7,15H2,1H3,(H,16,17,18);4-6H,1-3H3,(H,12,13);1H/p-1.
What are the key properties of 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide?
5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide has a molecular weight of 942.93 g/mol, XLogP of 6.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylpyridine-2-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-1-one;[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine;iodide is sourced from PubChem (CID 161260911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).