methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate

C23H31ClN4O2 — CID 146413366

IUPACmethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C
InChIInChI=1S/C23H31ClN4O2/c1-13-18(8-9-19(21(13)25)28(26)17-6-7-17)20(23(3,4)22(29)30-5)16-10-15(11-24)14(2)27-12-16/h8-10,12,17,20H,6-7,11,25-26H2,1-5H3
InChIKeyQNIBUPLCJOSXKM-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.19
Rot. Bonds7

About methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate (PubChem CID 146413366) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate
PubChem CID146413366
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Namemethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C
InChIInChI=1S/C23H31ClN4O2/c1-13-18(8-9-19(21(13)25)28(26)17-6-7-17)20(23(3,4)22(29)30-5)16-10-15(11-24)14(2)27-12-16/h8-10,12,17,20H,6-7,11,25-26H2,1-5H3
InChIKeyQNIBUPLCJOSXKM-UHFFFAOYSA-N
XLogP4.19
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 146372473
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146413379
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 145209894
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(oxepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
CID 155179091
benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
CID 175120909
methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate
CID 59138668
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155179030
methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 162113473
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
CID 145208692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate (CID 146413366) is methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C.
What is the InChIKey of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate?
The InChIKey is QNIBUPLCJOSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-13-18(8-9-19(21(13)25)28(26)17-6-7-17)20(23(3,4)22(29)30-5)16-10-15(11-24)14(2)27-12-16/h8-10,12,17,20H,6-7,11,25-26H2,1-5H3.
What are the key properties of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate has a molecular weight of 430.98 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146413366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).