1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol

C16H21ClN6OS — CID 118248925

IUPAC1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol
SMILESNCC1(O)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H21ClN6OS/c17-13-10(19)2-1-3-11(13)25-15-14(20)22-12(8-21-15)23-6-4-16(24,9-18)5-7-23/h1-3,8,24H,4-7,9,18-19H2,(H2,20,22)
InChIKeyNOGSOHOSLCWGSI-UHFFFAOYSA-N
MW380.91 g/mol
LogP1.74
Rot. Bonds4

About 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol

1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol (PubChem CID 118248925) has the molecular formula C16H21ClN6OS and a molecular weight of 380.91 g/mol. Its IUPAC name is 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol
PubChem CID118248925
Molecular FormulaC16H21ClN6OS
Molecular Weight380.91 g/mol
Exact Mass380.12
IUPAC Name1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol
SMILESNCC1(O)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H21ClN6OS/c17-13-10(19)2-1-3-11(13)25-15-14(20)22-12(8-21-15)23-6-4-16(24,9-18)5-7-23/h1-3,8,24H,4-7,9,18-19H2,(H2,20,22)
InChIKeyNOGSOHOSLCWGSI-UHFFFAOYSA-N
XLogP1.74
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol?
The IUPAC name of 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol (CID 118248925) is 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol.
What is the SMILES notation for 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol?
The canonical SMILES for 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol is NCC1(O)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol?
The InChIKey is NOGSOHOSLCWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6OS/c17-13-10(19)2-1-3-11(13)25-15-14(20)22-12(8-21-15)23-6-4-16(24,9-18)5-7-23/h1-3,8,24H,4-7,9,18-19H2,(H2,20,22).
What are the key properties of 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol?
1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol has a molecular weight of 380.91 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-ol is sourced from PubChem (CID 118248925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).