6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine

C16H20Cl2N6S — CID 91824784

IUPAC6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H20Cl2N6S/c1-16(9-19)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(18)12(10)17/h2,5,8H,3-4,6-7,9,19H2,1H3,(H2,20,23)
InChIKeySHTCSCWHCOLKRA-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.48
Rot. Bonds4

About 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine

6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine (PubChem CID 91824784) has the molecular formula C16H20Cl2N6S and a molecular weight of 399.35 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine
PubChem CID91824784
Molecular FormulaC16H20Cl2N6S
Molecular Weight399.35 g/mol
Exact Mass398.08
IUPAC Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H20Cl2N6S/c1-16(9-19)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(18)12(10)17/h2,5,8H,3-4,6-7,9,19H2,1H3,(H2,20,23)
InChIKeySHTCSCWHCOLKRA-UHFFFAOYSA-N
XLogP3.48
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine (CID 91824784) is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine is CC1(CN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The InChIKey is SHTCSCWHCOLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6S/c1-16(9-19)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(18)12(10)17/h2,5,8H,3-4,6-7,9,19H2,1H3,(H2,20,23).
What are the key properties of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine has a molecular weight of 399.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 91824784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).