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

C17H23ClN6OS — CID 162481998

IUPAC[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol
SMILESCC1(N)CCN(c2c(N)cc(Sc3ccnc(Cl)c3N)nc2CO)CC1
InChIInChI=1S/C17H23ClN6OS/c1-17(21)3-6-24(7-4-17)15-10(19)8-13(23-11(15)9-25)26-12-2-5-22-16(18)14(12)20/h2,5,8,25H,3-4,6-7,9,20-21H2,1H3,(H2,19,23)
InChIKeyPCFQJLXAFLFXRC-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.26
Rot. Bonds4

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

[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol (PubChem CID 162481998) has the molecular formula C17H23ClN6OS and a molecular weight of 394.93 g/mol. Its IUPAC name is [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol
PubChem CID162481998
Molecular FormulaC17H23ClN6OS
Molecular Weight394.93 g/mol
Exact Mass394.13
IUPAC Name[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol
SMILESCC1(N)CCN(c2c(N)cc(Sc3ccnc(Cl)c3N)nc2CO)CC1
InChIInChI=1S/C17H23ClN6OS/c1-17(21)3-6-24(7-4-17)15-10(19)8-13(23-11(15)9-25)26-12-2-5-22-16(18)14(12)20/h2,5,8,25H,3-4,6-7,9,20-21H2,1H3,(H2,19,23)
InChIKeyPCFQJLXAFLFXRC-UHFFFAOYSA-N
XLogP2.26
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.26
H-Bond Donors ≤ 54
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 [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol (CID 162481998) is [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol is CC1(N)CCN(c2c(N)cc(Sc3ccnc(Cl)c3N)nc2CO)CC1.
What is the InChIKey of [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol?
The InChIKey is PCFQJLXAFLFXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6OS/c1-17(21)3-6-24(7-4-17)15-10(19)8-13(23-11(15)9-25)26-12-2-5-22-16(18)14(12)20/h2,5,8,25H,3-4,6-7,9,20-21H2,1H3,(H2,19,23).
What are the key properties of [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol?
[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol has a molecular weight of 394.93 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 162481998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).