6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde

C32H42BrN7O3 — CID 163391670

IUPAC6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde
SMILESCC.CNc1nc(Br)ccc1C.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(C)c1NCC(=O)N1CC(C)CC1C=O
InChIInChI=1S/C23H27N5O3.C7H9BrN2.C2H6/c1-13-5-19(12-29)28(11-13)21(31)10-27-23-14(2)6-17(7-20(23)22(24)15(3)30)18-8-25-16(4)26-9-18;1-5-3-4-6(8)10-7(5)9-2;1-2/h6-9,12-13,19,24,27H,5,10-11H2,1-4H3;3-4H,1-2H3,(H,9,10);1-2H3/b24-22+;;
InChIKeyAUVVSHDFURMUJQ-WPLNXYSRSA-N
MW652.64 g/mol
LogP5.79
Rot. Bonds8

About 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde

6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde (PubChem CID 163391670) has the molecular formula C32H42BrN7O3 and a molecular weight of 652.64 g/mol. Its IUPAC name is 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde
PubChem CID163391670
Molecular FormulaC32H42BrN7O3
Molecular Weight652.64 g/mol
Exact Mass651.25
IUPAC Name6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde
SMILESCC.CNc1nc(Br)ccc1C.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(C)c1NCC(=O)N1CC(C)CC1C=O
InChIInChI=1S/C23H27N5O3.C7H9BrN2.C2H6/c1-13-5-19(12-29)28(11-13)21(31)10-27-23-14(2)6-17(7-20(23)22(24)15(3)30)18-8-25-16(4)26-9-18;1-5-3-4-6(8)10-7(5)9-2;1-2/h6-9,12-13,19,24,27H,5,10-11H2,1-4H3;3-4H,1-2H3,(H,9,10);1-2H3/b24-22+;;
InChIKeyAUVVSHDFURMUJQ-WPLNXYSRSA-N
XLogP5.79
TPSA141.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-methylpyrrolidine-2-carbaldehyde;6-bromo-N,3-dimethylpyridin-2-amine
CID 163391678
1-imino-1-[2-methyl-6-(2-methylpyrimidin-5-yl)-3-[[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]propan-2-one
CID 171817564
(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163535121
1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one
CID 166992097
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 137462274
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 171400026
methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
CID 168939183
[(1R,3S,5S)-3-[(6-bromo-3-prop-2-enyl-2-pyridinyl)carbamoyl]-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(1R,3S,5R)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5S)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5S)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-(hydroxymethyl)-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonyl chloride;N-methylhex-5-en-1-amine;2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid;dihydrochloride
CID 159201568
1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
CID 166992004
2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane
CID 171817481
[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate
CID 171817553
(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 167316544

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde (CID 163391670) is 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde is CC.CNc1nc(Br)ccc1C.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(C)c1NCC(=O)N1CC(C)CC1C=O.
What is the InChIKey of 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde?
The InChIKey is AUVVSHDFURMUJQ-WPLNXYSRSA-N. The full InChI is InChI=1S/C23H27N5O3.C7H9BrN2.C2H6/c1-13-5-19(12-29)28(11-13)21(31)10-27-23-14(2)6-17(7-20(23)22(24)15(3)30)18-8-25-16(4)26-9-18;1-5-3-4-6(8)10-7(5)9-2;1-2/h6-9,12-13,19,24,27H,5,10-11H2,1-4H3;3-4H,1-2H3,(H,9,10);1-2H3/b24-22+;;.
What are the key properties of 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde?
6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde has a molecular weight of 652.64 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 163391670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).