4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride

C14H18Cl2N6O — CID 127024093

IUPAC4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIInChI=1S/C14H16N6O.2ClH/c15-4-1-5-17-13-11-9-6-8(12(16)21)2-3-10(9)20-14(11)19-7-18-13;;/h2-3,6-7H,1,4-5,15H2,(H2,16,21)(H2,17,18,19,20);2*1H
InChIKeyAVRRTNAOMLLLJA-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.81
Rot. Bonds5

About 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride

4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride (PubChem CID 127024093) has the molecular formula C14H18Cl2N6O and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride
PubChem CID127024093
Molecular FormulaC14H18Cl2N6O
Molecular Weight357.25 g/mol
Exact Mass356.09
IUPAC Name4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIInChI=1S/C14H16N6O.2ClH/c15-4-1-5-17-13-11-9-6-8(12(16)21)2-3-10(9)20-14(11)19-7-18-13;;/h2-3,6-7H,1,4-5,15H2,(H2,16,21)(H2,17,18,19,20);2*1H
InChIKeyAVRRTNAOMLLLJA-UHFFFAOYSA-N
XLogP1.81
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride?
The IUPAC name of 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride (CID 127024093) is 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride?
The canonical SMILES for 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride is Cl.Cl.NCCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12.
What is the InChIKey of 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride?
The InChIKey is AVRRTNAOMLLLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O.2ClH/c15-4-1-5-17-13-11-9-6-8(12(16)21)2-3-10(9)20-14(11)19-7-18-13;;/h2-3,6-7H,1,4-5,15H2,(H2,16,21)(H2,17,18,19,20);2*1H.
What are the key properties of 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride?
4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride has a molecular weight of 357.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 127024093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).