3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C26H37Cl2N7O4S — CID 11996651

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c(OCCS(C)(=O)=O)c2)CC1
InChIInChI=1S/C26H37Cl2N7O4S/c1-3-18-16-34(26-23(28)31-22(25(30)36)24(29)32-26)10-11-35(18)19-6-8-33(9-7-19)15-17-4-5-20(27)21(14-17)39-12-13-40(2,37)38/h4-5,14,18-19H,3,6-13,15-16H2,1-2H3,(H2,29,32)(H2,30,36)/t18-/m0/s1
InChIKeyUGLGSMYIRIGOLV-SFHVURJKSA-N
MW614.60 g/mol
LogP2.45
Rot. Bonds10

About 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 11996651) has the molecular formula C26H37Cl2N7O4S and a molecular weight of 614.60 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID11996651
Molecular FormulaC26H37Cl2N7O4S
Molecular Weight614.60 g/mol
Exact Mass613.20
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c(OCCS(C)(=O)=O)c2)CC1
InChIInChI=1S/C26H37Cl2N7O4S/c1-3-18-16-34(26-23(28)31-22(25(30)36)24(29)32-26)10-11-35(18)19-6-8-33(9-7-19)15-17-4-5-20(27)21(14-17)39-12-13-40(2,37)38/h4-5,14,18-19H,3,6-13,15-16H2,1-2H3,(H2,29,32)(H2,30,36)/t18-/m0/s1
InChIKeyUGLGSMYIRIGOLV-SFHVURJKSA-N
XLogP2.45
TPSA147.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 11996488
3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
CID 58767381
3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 58767356
methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate
CID 88978264
3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
CID 73173095
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 58830353
methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate
CID 58830393
1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
CID 58830182
3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 88976353
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 58830206
3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
CID 88978274
3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
CID 88983277

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 11996651) is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c(OCCS(C)(=O)=O)c2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is UGLGSMYIRIGOLV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37Cl2N7O4S/c1-3-18-16-34(26-23(28)31-22(25(30)36)24(29)32-26)10-11-35(18)19-6-8-33(9-7-19)15-17-4-5-20(27)21(14-17)39-12-13-40(2,37)38/h4-5,14,18-19H,3,6-13,15-16H2,1-2H3,(H2,29,32)(H2,30,36)/t18-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 11996651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).