(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

C17H21Cl2N5OS — CID 118248919

IUPAC(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)C[C@@H]1O
InChIInChI=1S/C17H21Cl2N5OS/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-16(15(21)23-13)26-11-4-2-3-10(18)14(11)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m0/s1
InChIKeyJFABKFBJKXNMAH-SJCJKPOMSA-N
MW414.36 g/mol
LogP3.05
Rot. Bonds4

About (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (PubChem CID 118248919) has the molecular formula C17H21Cl2N5OS and a molecular weight of 414.36 g/mol. Its IUPAC name is (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
PubChem CID118248919
Molecular FormulaC17H21Cl2N5OS
Molecular Weight414.36 g/mol
Exact Mass413.08
IUPAC Name(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)C[C@@H]1O
InChIInChI=1S/C17H21Cl2N5OS/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-16(15(21)23-13)26-11-4-2-3-10(18)14(11)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m0/s1
InChIKeyJFABKFBJKXNMAH-SJCJKPOMSA-N
XLogP3.05
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The IUPAC name of (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (CID 118248919) is (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The canonical SMILES for (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is C[C@@]1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The InChIKey is JFABKFBJKXNMAH-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21Cl2N5OS/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-16(15(21)23-13)26-11-4-2-3-10(18)14(11)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m0/s1.
What are the key properties of (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
(3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol has a molecular weight of 414.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is sourced from PubChem (CID 118248919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).