4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride

C13H15ClN6O — CID 127024338

IUPAC4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride
SMILESCl.NCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIInChI=1S/C13H14N6O.ClH/c14-3-4-16-12-10-8-5-7(11(15)20)1-2-9(8)19-13(10)18-6-17-12;/h1-2,5-6H,3-4,14H2,(H2,15,20)(H2,16,17,18,19);1H
InChIKeyZOOOSMRVZSJHCG-UHFFFAOYSA-N
MW306.76 g/mol
LogP1.00
Rot. Bonds4

About 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride

4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride (PubChem CID 127024338) has the molecular formula C13H15ClN6O and a molecular weight of 306.76 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride
PubChem CID127024338
Molecular FormulaC13H15ClN6O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride
SMILESCl.NCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIInChI=1S/C13H14N6O.ClH/c14-3-4-16-12-10-8-5-7(11(15)20)1-2-9(8)19-13(10)18-6-17-12;/h1-2,5-6H,3-4,14H2,(H2,15,20)(H2,16,17,18,19);1H
InChIKeyZOOOSMRVZSJHCG-UHFFFAOYSA-N
XLogP1.00
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride?
The IUPAC name of 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride (CID 127024338) is 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride is Cl.NCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12.
What is the InChIKey of 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride?
The InChIKey is ZOOOSMRVZSJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O.ClH/c14-3-4-16-12-10-8-5-7(11(15)20)1-2-9(8)19-13(10)18-6-17-12;/h1-2,5-6H,3-4,14H2,(H2,15,20)(H2,16,17,18,19);1H.
What are the key properties of 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride?
4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride has a molecular weight of 306.76 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-9H-pyrimido[4,5-b]indole-6-carboxamide;hydrochloride is sourced from PubChem (CID 127024338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).