3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one

C17H22ClN5O2S — CID 139509493

IUPAC3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one
SMILESCOc1nccc(Sc2cnc(N3CCC(C)(CN)CC3)c(=O)[nH]2)c1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-17(10-19)4-7-23(8-5-17)14-15(24)22-12(9-21-14)26-11-3-6-20-16(25-2)13(11)18/h3,6,9H,4-5,7-8,10,19H2,1-2H3,(H,22,24)
InChIKeyIGWAIPLFFIMTAQ-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.54
Rot. Bonds5

About 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one

3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one (PubChem CID 139509493) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one
PubChem CID139509493
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one
SMILESCOc1nccc(Sc2cnc(N3CCC(C)(CN)CC3)c(=O)[nH]2)c1Cl
InChIInChI=1S/C17H22ClN5O2S/c1-17(10-19)4-7-23(8-5-17)14-15(24)22-12(9-21-14)26-11-3-6-20-16(25-2)13(11)18/h3,6,9H,4-5,7-8,10,19H2,1-2H3,(H,22,24)
InChIKeyIGWAIPLFFIMTAQ-UHFFFAOYSA-N
XLogP2.54
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one (CID 139509493) is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one is COc1nccc(Sc2cnc(N3CCC(C)(CN)CC3)c(=O)[nH]2)c1Cl.
What is the InChIKey of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one?
The InChIKey is IGWAIPLFFIMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-17(10-19)4-7-23(8-5-17)14-15(24)22-12(9-21-14)26-11-3-6-20-16(25-2)13(11)18/h3,6,9H,4-5,7-8,10,19H2,1-2H3,(H,22,24).
What are the key properties of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one?
3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one has a molecular weight of 395.92 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one is sourced from PubChem (CID 139509493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).