3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine

C16H19IN6 — CID 171756424

IUPAC3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESNC1CCC(N(c2ccc(I)cn2)c2ncc(C3CC3)nn2)C1
InChIInChI=1S/C16H19IN6/c17-11-3-6-15(19-8-11)23(13-5-4-12(18)7-13)16-20-9-14(21-22-16)10-1-2-10/h3,6,8-10,12-13H,1-2,4-5,7,18H2
InChIKeyHQKBAFHFVBSLDC-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.77
Rot. Bonds4

About 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine

3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (PubChem CID 171756424) has the molecular formula C16H19IN6 and a molecular weight of 422.27 g/mol. Its IUPAC name is 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
PubChem CID171756424
Molecular FormulaC16H19IN6
Molecular Weight422.27 g/mol
Exact Mass422.07
IUPAC Name3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESNC1CCC(N(c2ccc(I)cn2)c2ncc(C3CC3)nn2)C1
InChIInChI=1S/C16H19IN6/c17-11-3-6-15(19-8-11)23(13-5-4-12(18)7-13)16-20-9-14(21-22-16)10-1-2-10/h3,6,8-10,12-13H,1-2,4-5,7,18H2
InChIKeyHQKBAFHFVBSLDC-UHFFFAOYSA-N
XLogP2.77
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine with MolForge

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Related Compounds

N-cyclohexyl-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
CID 6404647
5-((4-aminopiperidin-1-yl)methyl)-N-phenylpyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11220978
3-[6-(cyclopropylmethylamino)-3-pyridyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357955
5-[6-(4-amino-1-piperidyl)imidazo[1,2-b]pyridazin-3-yl]-N-isopentyl-pyridin-2-amine
CID 53358071
N-allyl-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
CID 6413024
N-(cyclopropylmethyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 44631782
N-(cyclohexylmethyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
CID 44631783
N-[(1S)-1-cyclohexylethyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 46742343
N-[(1R)-1-cyclohexylethyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 46742344
5-[(4-aminopiperidin-1-yl)methyl]-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322057
3-[2-(isopentylamino)-4-pyridyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 71615700
N-[(4-imidazol-1-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-amine
CID 53614405

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The IUPAC name of 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (CID 171756424) is 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.
What is the SMILES notation for 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The canonical SMILES for 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is NC1CCC(N(c2ccc(I)cn2)c2ncc(C3CC3)nn2)C1.
What is the InChIKey of 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The InChIKey is HQKBAFHFVBSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN6/c17-11-3-6-15(19-8-11)23(13-5-4-12(18)7-13)16-20-9-14(21-22-16)10-1-2-10/h3,6,8-10,12-13H,1-2,4-5,7,18H2.
What are the key properties of 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine has a molecular weight of 422.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-cyclopropyl-1,2,4-triazin-3-yl)-3-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is sourced from PubChem (CID 171756424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).