6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine

C21H22Cl2N6S — CID 118248926

IUPAC6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
SMILESNCC1(c2cccnc2)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H22Cl2N6S/c22-15-4-1-5-16(18(15)23)30-20-19(25)28-17(12-27-20)29-9-6-21(13-24,7-10-29)14-3-2-8-26-11-14/h1-5,8,11-12H,6-7,9-10,13,24H2,(H2,25,28)
InChIKeyDCVGSEBNXNDGDR-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.41
Rot. Bonds5

About 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine

6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine (PubChem CID 118248926) has the molecular formula C21H22Cl2N6S and a molecular weight of 461.42 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
PubChem CID118248926
Molecular FormulaC21H22Cl2N6S
Molecular Weight461.42 g/mol
Exact Mass460.10
IUPAC Name6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
SMILESNCC1(c2cccnc2)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C21H22Cl2N6S/c22-15-4-1-5-16(18(15)23)30-20-19(25)28-17(12-27-20)29-9-6-21(13-24,7-10-29)14-3-2-8-26-11-14/h1-5,8,11-12H,6-7,9-10,13,24H2,(H2,25,28)
InChIKeyDCVGSEBNXNDGDR-UHFFFAOYSA-N
XLogP4.41
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine with MolForge

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Related Compounds

Shp2-IN-8
CID 118239405
3-[1-(2,6-Dichloro-3-fluorophenyl)ethylsulfanyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
CID 66549698
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
(2R)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-amine
CID 135337592
US10934302, Example 87
CID 142433994
1-{6-[(2,3-Dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
CID 146485825
US10336774, Example 91
CID 118247712
US10336774, Example 92
CID 118247725
(2R)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[3,4-dihydro-2H-naphthalene-1,4'-piperidine]-2-amine
CID 142433861
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[3,4-dihydro-1H-naphthalene-2,4'-piperidine]-1-amine
CID 155385292

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The IUPAC name of 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine (CID 118248926) is 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The canonical SMILES for 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine is NCC1(c2cccnc2)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The InChIKey is DCVGSEBNXNDGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6S/c22-15-4-1-5-16(18(15)23)30-20-19(25)28-17(12-27-20)29-9-6-21(13-24,7-10-29)14-3-2-8-26-11-14/h1-5,8,11-12H,6-7,9-10,13,24H2,(H2,25,28).
What are the key properties of 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine has a molecular weight of 461.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-pyridin-3-ylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 118248926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).