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

C16H22ClN7S — CID 118239411

IUPAC3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H22ClN7S/c1-16(9-18)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(19)12(10)17/h2,5,8H,3-4,6-7,9,18H2,1H3,(H2,19,21)(H2,20,23)
InChIKeySPLRMLMESIBHAO-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.41
Rot. Bonds4

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

3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine (PubChem CID 118239411) has the molecular formula C16H22ClN7S and a molecular weight of 379.92 g/mol. Its IUPAC name is 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine
PubChem CID118239411
Molecular FormulaC16H22ClN7S
Molecular Weight379.92 g/mol
Exact Mass379.13
IUPAC Name3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H22ClN7S/c1-16(9-18)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(19)12(10)17/h2,5,8H,3-4,6-7,9,18H2,1H3,(H2,19,21)(H2,20,23)
InChIKeySPLRMLMESIBHAO-UHFFFAOYSA-N
XLogP2.41
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine (CID 118239411) is 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine is CC1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine?
The InChIKey is SPLRMLMESIBHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7S/c1-16(9-18)3-6-24(7-4-16)11-8-22-15(14(20)23-11)25-10-2-5-21-13(19)12(10)17/h2,5,8H,3-4,6-7,9,18H2,1H3,(H2,19,21)(H2,20,23).
What are the key properties of 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine?
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine has a molecular weight of 379.92 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine is sourced from PubChem (CID 118239411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).