(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine

C24H31N7 — CID 143630794

IUPAC(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine
SMILESC=N/C=C(\NC[C@H](C)NC)c1ccc(-c2ccc(-c3cnc([C@H](C)NC)[nH]3)cc2)nc1
InChIInChI=1S/C24H31N7/c1-16(26-4)12-28-22(14-25-3)20-10-11-21(29-13-20)18-6-8-19(9-7-18)23-15-30-24(31-23)17(2)27-5/h6-11,13-17,26-28H,3,12H2,1-2,4-5H3,(H,30,31)/b22-14-/t16-,17-/m0/s1
InChIKeyKNWCIUWATSEQBU-RNQLNOKASA-N
MW417.56 g/mol
LogP3.62
Rot. Bonds10

About (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine

(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine (PubChem CID 143630794) has the molecular formula C24H31N7 and a molecular weight of 417.56 g/mol. Its IUPAC name is (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine
PubChem CID143630794
Molecular FormulaC24H31N7
Molecular Weight417.56 g/mol
Exact Mass417.26
IUPAC Name(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine
SMILESC=N/C=C(\NC[C@H](C)NC)c1ccc(-c2ccc(-c3cnc([C@H](C)NC)[nH]3)cc2)nc1
InChIInChI=1S/C24H31N7/c1-16(26-4)12-28-22(14-25-3)20-10-11-21(29-13-20)18-6-8-19(9-7-18)23-15-30-24(31-23)17(2)27-5/h6-11,13-17,26-28H,3,12H2,1-2,4-5H3,(H,30,31)/b22-14-/t16-,17-/m0/s1
InChIKeyKNWCIUWATSEQBU-RNQLNOKASA-N
XLogP3.62
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine
CID 143630698
(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine
CID 143630173
4-acetyl-N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 102563477
(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
CID 46917630
(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine
CID 58490733
3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide
CID 130279050
(2S)-N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2-ethoxypropanamide
CID 99791201
(2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide
CID 70986100
(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[(3S)-3-methylhept-1-en-2-yl]ethene-1,2-diamine
CID 143630064
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 59386211
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide
CID 143630742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine (CID 143630794) is (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine is C=N/C=C(\NC[C@H](C)NC)c1ccc(-c2ccc(-c3cnc([C@H](C)NC)[nH]3)cc2)nc1.
What is the InChIKey of (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine?
The InChIKey is KNWCIUWATSEQBU-RNQLNOKASA-N. The full InChI is InChI=1S/C24H31N7/c1-16(26-4)12-28-22(14-25-3)20-10-11-21(29-13-20)18-6-8-19(9-7-18)23-15-30-24(31-23)17(2)27-5/h6-11,13-17,26-28H,3,12H2,1-2,4-5H3,(H,30,31)/b22-14-/t16-,17-/m0/s1.
What are the key properties of (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine?
(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine has a molecular weight of 417.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine is sourced from PubChem (CID 143630794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).