methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate

C20H28N6O2 — CID 156516567

IUPACmethyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(C)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C20H28N6O2/c1-13-23-18(22-9-5-11-26(2)10-4-8-21)17-15-7-6-14(20(27)28-3)12-16(15)25-19(17)24-13/h6-7,12H,4-5,8-11,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyQCPYURCLICXXLH-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.29
Rot. Bonds9

About methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156516567) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID156516567
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Namemethyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(C)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C20H28N6O2/c1-13-23-18(22-9-5-11-26(2)10-4-8-21)17-15-7-6-14(20(27)28-3)12-16(15)25-19(17)24-13/h6-7,12H,4-5,8-11,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyQCPYURCLICXXLH-UHFFFAOYSA-N
XLogP2.29
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
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-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516653
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
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
CID 175027414
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 71714952
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516650

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 156516567) is methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(C)nc(NCCCN(C)CCCN)c12.
What is the InChIKey of methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is QCPYURCLICXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13-23-18(22-9-5-11-26(2)10-4-8-21)17-15-7-6-14(20(27)28-3)12-16(15)25-19(17)24-13/h6-7,12H,4-5,8-11,21H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156516567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).