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

C16H21ClN6OS — CID 118248938

IUPAC[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol
SMILESNc1cccc(Sc2ncc(N3CCC(N)(CO)CC3)nc2N)c1Cl
InChIInChI=1S/C16H21ClN6OS/c17-13-10(18)2-1-3-11(13)25-15-14(19)22-12(8-21-15)23-6-4-16(20,9-24)5-7-23/h1-3,8,24H,4-7,9,18,20H2,(H2,19,22)
InChIKeyRVXAWIINFZDSMX-UHFFFAOYSA-N
MW380.91 g/mol
LogP1.74
Rot. Bonds4

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

[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol (PubChem CID 118248938) has the molecular formula C16H21ClN6OS and a molecular weight of 380.91 g/mol. Its IUPAC name is [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol
PubChem CID118248938
Molecular FormulaC16H21ClN6OS
Molecular Weight380.91 g/mol
Exact Mass380.12
IUPAC Name[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol
SMILESNc1cccc(Sc2ncc(N3CCC(N)(CO)CC3)nc2N)c1Cl
InChIInChI=1S/C16H21ClN6OS/c17-13-10(18)2-1-3-11(13)25-15-14(19)22-12(8-21-15)23-6-4-16(20,9-24)5-7-23/h1-3,8,24H,4-7,9,18,20H2,(H2,19,22)
InChIKeyRVXAWIINFZDSMX-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 [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol (CID 118248938) is [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol is Nc1cccc(Sc2ncc(N3CCC(N)(CO)CC3)nc2N)c1Cl.
What is the InChIKey of [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol?
The InChIKey is RVXAWIINFZDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6OS/c17-13-10(18)2-1-3-11(13)25-15-14(19)22-12(8-21-15)23-6-4-16(20,9-24)5-7-23/h1-3,8,24H,4-7,9,18,20H2,(H2,19,22).
What are the key properties of [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol?
[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol 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 [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 118248938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).