3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine

C20H31Cl3N8 — CID 158573227

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine
SMILESCN1CCN(c2ccc(Cl)c(N)n2)CC1.CN1CCNCC1.Nc1nc(Cl)ccc1Cl
InChIInChI=1S/C10H15ClN4.C5H4Cl2N2.C5H12N2/c1-14-4-6-15(7-5-14)9-3-2-8(11)10(12)13-9;6-3-1-2-4(7)9-5(3)8;1-7-4-2-6-3-5-7/h2-3H,4-7H2,1H3,(H2,12,13);1-2H,(H2,8,9);6H,2-5H2,1H3
InChIKeyHSILGZCTMIMWEI-UHFFFAOYSA-N
MW489.88 g/mol
LogP2.56
Rot. Bonds1

About 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine

3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine (PubChem CID 158573227) has the molecular formula C20H31Cl3N8 and a molecular weight of 489.88 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine
PubChem CID158573227
Molecular FormulaC20H31Cl3N8
Molecular Weight489.88 g/mol
Exact Mass488.17
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine
SMILESCN1CCN(c2ccc(Cl)c(N)n2)CC1.CN1CCNCC1.Nc1nc(Cl)ccc1Cl
InChIInChI=1S/C10H15ClN4.C5H4Cl2N2.C5H12N2/c1-14-4-6-15(7-5-14)9-3-2-8(11)10(12)13-9;6-3-1-2-4(7)9-5(3)8;1-7-4-2-6-3-5-7/h2-3H,4-7H2,1H3,(H2,12,13);1-2H,(H2,8,9);6H,2-5H2,1H3
InChIKeyHSILGZCTMIMWEI-UHFFFAOYSA-N
XLogP2.56
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine (CID 158573227) is 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine is CN1CCN(c2ccc(Cl)c(N)n2)CC1.CN1CCNCC1.Nc1nc(Cl)ccc1Cl.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine?
The InChIKey is HSILGZCTMIMWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4.C5H4Cl2N2.C5H12N2/c1-14-4-6-15(7-5-14)9-3-2-8(11)10(12)13-9;6-3-1-2-4(7)9-5(3)8;1-7-4-2-6-3-5-7/h2-3H,4-7H2,1H3,(H2,12,13);1-2H,(H2,8,9);6H,2-5H2,1H3.
What are the key properties of 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine?
3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine has a molecular weight of 489.88 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylpiperazin-1-yl)pyridin-2-amine;3,6-dichloropyridin-2-amine;1-methylpiperazine is sourced from PubChem (CID 158573227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).