(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

C32H42Cl2N12O2S2 — CID 158312745

IUPAC(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@@H]1O.C[C@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@H]1O
InChIInChI=1S/2C16H21ClN6OS/c2*1-16(9-18)3-5-23(8-11(16)24)12-6-22-13(7-21-12)25-10-2-4-20-15(19)14(10)17/h2*2,4,6-7,11,24H,3,5,8-9,18H2,1H3,(H2,19,20)/t2*11-,16-/m10/s1
InChIKeyGNWLDDABJXWTKG-XCBUXNOESA-N
MW761.81 g/mol
LogP3.59
Rot. Bonds8

About (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (PubChem CID 158312745) has the molecular formula C32H42Cl2N12O2S2 and a molecular weight of 761.81 g/mol. Its IUPAC name is (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
PubChem CID158312745
Molecular FormulaC32H42Cl2N12O2S2
Molecular Weight761.81 g/mol
Exact Mass760.24
IUPAC Name(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@@H]1O.C[C@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@H]1O
InChIInChI=1S/2C16H21ClN6OS/c2*1-16(9-18)3-5-23(8-11(16)24)12-6-22-13(7-21-12)25-10-2-4-20-15(19)14(10)17/h2*2,4,6-7,11,24H,3,5,8-9,18H2,1H3,(H2,19,20)/t2*11-,16-/m10/s1
InChIKeyGNWLDDABJXWTKG-XCBUXNOESA-N
XLogP3.59
TPSA228.36 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;methanamine
CID 145210267
4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;formonitrile
CID 145210242
(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine
CID 135197189
(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
CID 155591704
(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
CID 91824802
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782749
3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
CID 174367616
4-[5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-methylpyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;methane
CID 161203675
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene
CID 135194194
1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
CID 166781280

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The IUPAC name of (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (CID 158312745) is (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The canonical SMILES for (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is C[C@@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@@H]1O.C[C@]1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)C[C@H]1O.
What is the InChIKey of (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The InChIKey is GNWLDDABJXWTKG-XCBUXNOESA-N. The full InChI is InChI=1S/2C16H21ClN6OS/c2*1-16(9-18)3-5-23(8-11(16)24)12-6-22-13(7-21-12)25-10-2-4-20-15(19)14(10)17/h2*2,4,6-7,11,24H,3,5,8-9,18H2,1H3,(H2,19,20)/t2*11-,16-/m10/s1.
What are the key properties of (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol has a molecular weight of 761.81 g/mol, XLogP of 3.59, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is sourced from PubChem (CID 158312745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).