methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C22H25ClN4O2 — CID 57392040

IUPACmethyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2cc(C)nc(Cl)n2)CCCC1
InChIInChI=1S/C22H25ClN4O2/c1-14-12-20(26-22(23)25-14)24-10-5-11-27-18-7-4-3-6-16(18)17-13-15(21(28)29-2)8-9-19(17)27/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,24,25,26)
InChIKeyXPDCDRPWRAKEJF-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.56
Rot. Bonds6

About methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57392040) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57392040
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Namemethyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2cc(C)nc(Cl)n2)CCCC1
InChIInChI=1S/C22H25ClN4O2/c1-14-12-20(26-22(23)25-14)24-10-5-11-27-18-7-4-3-6-16(18)17-13-15(21(28)29-2)8-9-19(17)27/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,24,25,26)
InChIKeyXPDCDRPWRAKEJF-UHFFFAOYSA-N
XLogP4.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate with MolForge

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Related Compounds

Cb-5083
CID 73051434
methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
Methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57392041
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
1,3-dimethyl-N-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-b]quinolin-4-amine
CID 11674624
Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
Methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192212
Isopropyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193528
Methyl 9-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57390253

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57392040) is methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNc2cc(C)nc(Cl)n2)CCCC1.
What is the InChIKey of methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is XPDCDRPWRAKEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14-12-20(26-22(23)25-14)24-10-5-11-27-18-7-4-3-6-16(18)17-13-15(21(28)29-2)8-9-19(17)27/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(2-chloro-6-methylpyrimidin-4-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57392040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).