methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

C17H21N5O2 — CID 71714938

IUPACmethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12
InChIInChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyHWGUBGYYDJWZSU-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714938) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714938
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12
InChIInChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyHWGUBGYYDJWZSU-UHFFFAOYSA-N
XLogP2.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516567
methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516653
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile
CID 59447948
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
1-[4-(2-piperidin-4-ylethylamino)-9H-pyrimido[4,5-b]indol-7-yl]ethanone
CID 145041709
methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 138630881
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714953
methyl 1-[3-[ethyl(2-methoxyethyl)amino]propylamino]-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylate
CID 145041706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714938) is methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN(C)C)c12.
What is the InChIKey of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is HWGUBGYYDJWZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-22(2)8-4-7-18-15-14-12-6-5-11(17(23)24-3)9-13(12)21-16(14)20-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).