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

C26H35N7O2 — CID 171817564

IUPAC1-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
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)nc(C)c1NCC(=O)N1CC(CN2CCCC2)CC1C
InChIInChI=1S/C26H35N7O2/c1-16-9-20(14-32-7-5-6-8-32)15-33(16)24(35)13-30-26-17(2)31-23(10-22(26)25(27)18(3)34)21-11-28-19(4)29-12-21/h10-12,16,20,27,30H,5-9,13-15H2,1-4H3/b27-25+
InChIKeyJIGWWADIXORCBF-IMVLJIQESA-N
MW477.61 g/mol
LogP2.86
Rot. Bonds8

About 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

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 (PubChem CID 171817564) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID171817564
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name1-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
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)nc(C)c1NCC(=O)N1CC(CN2CCCC2)CC1C
InChIInChI=1S/C26H35N7O2/c1-16-9-20(14-32-7-5-6-8-32)15-33(16)24(35)13-30-26-17(2)31-23(10-22(26)25(27)18(3)34)21-11-28-19(4)29-12-21/h10-12,16,20,27,30H,5-9,13-15H2,1-4H3/b27-25+
InChIKeyJIGWWADIXORCBF-IMVLJIQESA-N
XLogP2.86
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one
CID 166992097
(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
methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
CID 168939183
1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
CID 166992004
(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
(2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide
CID 167213172
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(3,3-dimethylpiperidin-1-yl)-4-ethylpyrrolidine-2-carboxamide
CID 123991255
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
(1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322939
N-[5-[6-cyano-5-[[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
CID 121271891
N-[6-(2-methyl-1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]-1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxamide
CID 138590579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)nc(C)c1NCC(=O)N1CC(CN2CCCC2)CC1C.
What is the InChIKey of 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?
The InChIKey is JIGWWADIXORCBF-IMVLJIQESA-N. The full InChI is InChI=1S/C26H35N7O2/c1-16-9-20(14-32-7-5-6-8-32)15-33(16)24(35)13-30-26-17(2)31-23(10-22(26)25(27)18(3)34)21-11-28-19(4)29-12-21/h10-12,16,20,27,30H,5-9,13-15H2,1-4H3/b27-25+.
What are the key properties of 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?
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 has a molecular weight of 477.61 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171817564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).