5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide

C22H32N6O3S — CID 66642959

IUPAC5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide
SMILESCCCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1NC1CCC(C)(N)CC1
InChIInChI=1S/C22H32N6O3S/c1-4-6-17-20(25-14-9-11-22(2,24)12-10-14)28-21(18(27-17)19(23)29)26-15-7-5-8-16(13-15)32(3,30)31/h5,7-8,13-14H,4,6,9-12,24H2,1-3H3,(H2,23,29)(H2,25,26,28)
InChIKeyYHVSTQJMHGAYEM-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.75
Rot. Bonds8

About 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide

5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide (PubChem CID 66642959) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide
PubChem CID66642959
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide
SMILESCCCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1NC1CCC(C)(N)CC1
InChIInChI=1S/C22H32N6O3S/c1-4-6-17-20(25-14-9-11-22(2,24)12-10-14)28-21(18(27-17)19(23)29)26-15-7-5-8-16(13-15)32(3,30)31/h5,7-8,13-14H,4,6,9-12,24H2,1-3H3,(H2,23,29)(H2,25,26,28)
InChIKeyYHVSTQJMHGAYEM-UHFFFAOYSA-N
XLogP2.75
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-hydroxycyclohexyl)amino]-3-(3-methylsulfonylanilino)pyrazine-2-carboxamide
CID 66643257
6-ethyl-3-[3-(2-formamidoethyl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167486829
6-chloro-3-(3-chloro-4-methylsulfonylanilino)-5-[(4-hydroxy-4-methylcyclohexyl)amino]pyrazine-2-carboxamide
CID 88569817
3-[3-(3-acetamidoprop-1-ynyl)anilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 167487020
[3-[[3-carbamoyl-5-ethyl-6-[(1-methylpiperidin-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfinic acid
CID 174653729
N-(3-methylsulfonylphenyl)spiro[4.5]decan-8-amine
CID 114817465
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
6-ethyl-5-(oxan-4-ylamino)-3-[3-[3-(prop-2-enoylamino)propoxy]anilino]pyrazine-2-carboxamide
CID 167486999
tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
CID 66643132
3-[3-(2-aminoethyl)anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167486803
6-ethyl-3-[3-[3-(methylamino)propyl]anilino]-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487102
[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid
CID 170354724

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide?
The IUPAC name of 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide (CID 66642959) is 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide is CCCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1NC1CCC(C)(N)CC1.
What is the InChIKey of 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide?
The InChIKey is YHVSTQJMHGAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-4-6-17-20(25-14-9-11-22(2,24)12-10-14)28-21(18(27-17)19(23)29)26-15-7-5-8-16(13-15)32(3,30)31/h5,7-8,13-14H,4,6,9-12,24H2,1-3H3,(H2,23,29)(H2,25,26,28).
What are the key properties of 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide?
5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-4-methylcyclohexyl)amino]-3-(3-methylsulfonylanilino)-6-propylpyrazine-2-carboxamide is sourced from PubChem (CID 66642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).