1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

C18H21ClN6S — CID 155796496

IUPAC1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCc1cc(Cl)ccc1Sc1cnc2nc(N3CCC(C)(N)CC3)[nH]c2n1
InChIInChI=1S/C18H21ClN6S/c1-11-9-12(19)3-4-13(11)26-14-10-21-15-16(22-14)24-17(23-15)25-7-5-18(2,20)6-8-25/h3-4,9-10H,5-8,20H2,1-2H3,(H,21,22,23,24)
InChIKeyVDYCCKSMEZPYNZ-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.78
Rot. Bonds3

About 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (PubChem CID 155796496) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
PubChem CID155796496
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCc1cc(Cl)ccc1Sc1cnc2nc(N3CCC(C)(N)CC3)[nH]c2n1
InChIInChI=1S/C18H21ClN6S/c1-11-9-12(19)3-4-13(11)26-14-10-21-15-16(22-14)24-17(23-15)25-7-5-18(2,20)6-8-25/h3-4,9-10H,5-8,20H2,1-2H3,(H,21,22,23,24)
InChIKeyVDYCCKSMEZPYNZ-UHFFFAOYSA-N
XLogP3.78
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796689
4-methyl-1-[5-[2-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 155796503
1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796521
1-[5-(2,3-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796607
1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796692
4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile
CID 155796697
4-methyl-1-[5-[2-(pentafluoro-lambda6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 165153652
4-methyl-1-[5-[3-(pentafluoro-lambda6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 165153672
4-methyl-1-[5-(3-phenylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 155796507
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 155796510
1-[5-(2,3-dimethylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796514
3-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]benzonitrile
CID 155796548

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (CID 155796496) is 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is Cc1cc(Cl)ccc1Sc1cnc2nc(N3CCC(C)(N)CC3)[nH]c2n1.
What is the InChIKey of 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The InChIKey is VDYCCKSMEZPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-11-9-12(19)3-4-13(11)26-14-10-21-15-16(22-14)24-17(23-15)25-7-5-18(2,20)6-8-25/h3-4,9-10H,5-8,20H2,1-2H3,(H,21,22,23,24).
What are the key properties of 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine has a molecular weight of 388.93 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 155796496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).