ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate

C19H27ClN6O2S — CID 175443068

IUPACethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate
SMILESCCOC(=O)C1(Sc2ccnc(N)c2Cl)NC=C(C)N=C1N1CCC(C)(N)CC1
InChIInChI=1S/C19H27ClN6O2S/c1-4-28-17(27)19(29-13-5-8-23-15(21)14(13)20)16(25-12(2)11-24-19)26-9-6-18(3,22)7-10-26/h5,8,11,24H,4,6-7,9-10,22H2,1-3H3,(H2,21,23)
InChIKeyHKIFKPOHPWQYDB-UHFFFAOYSA-N
MW438.99 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate

ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate (PubChem CID 175443068) has the molecular formula C19H27ClN6O2S and a molecular weight of 438.99 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate
PubChem CID175443068
Molecular FormulaC19H27ClN6O2S
Molecular Weight438.99 g/mol
Exact Mass438.16
IUPAC Nameethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate
SMILESCCOC(=O)C1(Sc2ccnc(N)c2Cl)NC=C(C)N=C1N1CCC(C)(N)CC1
InChIInChI=1S/C19H27ClN6O2S/c1-4-28-17(27)19(29-13-5-8-23-15(21)14(13)20)16(25-12(2)11-24-19)26-9-6-18(3,22)7-10-26/h5,8,11,24H,4,6-7,9-10,22H2,1-3H3,(H2,21,23)
InChIKeyHKIFKPOHPWQYDB-UHFFFAOYSA-N
XLogP2.34
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.99
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate with MolForge

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Related Compounds

[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-2-pyridinyl]methanol
CID 135240679
4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
CID 139427450
4-[5-(4-amino-4-methylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-8-yl]-3-chloropyridin-2-amine
CID 164743690
but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine
CID 173318770
(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
tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
CID 156751753
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
ethyl 3-amino-2-(4-hydroxy-4-methylazepan-1-yl)pyridine-4-carboxylate
CID 107407274
9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
CID 171782764
[4-amino-6-[(3-amino-2-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]methanol
CID 162481998
ethyl 6-(3-chloro-2-methoxy-4-pyridinyl)-3-(4,4-dimethylpiperidin-1-yl)-5-methylpyrazine-2-carboxylate
CID 163576504
3-chloro-4-[[4-[4-methyl-4-(methylamino)piperidin-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]sulfanyl]pyridin-2-amine
CID 142403885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate?
The IUPAC name of ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate (CID 175443068) is ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate?
The canonical SMILES for ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate is CCOC(=O)C1(Sc2ccnc(N)c2Cl)NC=C(C)N=C1N1CCC(C)(N)CC1.
What is the InChIKey of ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate?
The InChIKey is HKIFKPOHPWQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2S/c1-4-28-17(27)19(29-13-5-8-23-15(21)14(13)20)16(25-12(2)11-24-19)26-9-6-18(3,22)7-10-26/h5,8,11,24H,4,6-7,9-10,22H2,1-3H3,(H2,21,23).
What are the key properties of ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate?
ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate has a molecular weight of 438.99 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-1H-pyrazine-2-carboxylate is sourced from PubChem (CID 175443068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).