6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine

C17H22ClFN6OS — CID 123716167

IUPAC6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine
SMILESCOCC1(CN)CCN(c2cnc(Sc3ccnc(F)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H22ClFN6OS/c1-26-10-17(9-20)3-6-25(7-4-17)12-8-23-16(15(21)24-12)27-11-2-5-22-14(19)13(11)18/h2,5,8H,3-4,6-7,9-10,20H2,1H3,(H2,21,24)
InChIKeyHUEOUWFPOXSJCD-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.59
Rot. Bonds6

About 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine

6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine (PubChem CID 123716167) has the molecular formula C17H22ClFN6OS and a molecular weight of 412.92 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine
PubChem CID123716167
Molecular FormulaC17H22ClFN6OS
Molecular Weight412.92 g/mol
Exact Mass412.12
IUPAC Name6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine
SMILESCOCC1(CN)CCN(c2cnc(Sc3ccnc(F)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H22ClFN6OS/c1-26-10-17(9-20)3-6-25(7-4-17)12-8-23-16(15(21)24-12)27-11-2-5-22-14(19)13(11)18/h2,5,8H,3-4,6-7,9-10,20H2,1H3,(H2,21,24)
InChIKeyHUEOUWFPOXSJCD-UHFFFAOYSA-N
XLogP2.59
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The IUPAC name of 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine (CID 123716167) is 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine is COCC1(CN)CCN(c2cnc(Sc3ccnc(F)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
The InChIKey is HUEOUWFPOXSJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6OS/c1-26-10-17(9-20)3-6-25(7-4-17)12-8-23-16(15(21)24-12)27-11-2-5-22-14(19)13(11)18/h2,5,8H,3-4,6-7,9-10,20H2,1H3,(H2,21,24).
What are the key properties of 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine?
6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine has a molecular weight of 412.92 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-(methoxymethyl)piperidin-1-yl]-3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 123716167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).