N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate

C69H90ClN19O7S3 — CID 157444337

IUPACN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4=C(O)CN(c5ccccc5)C4=O)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.Nc1cccc(Sc2ncc(Cl)nc2N)c1
InChIInChI=1S/C27H29N7O3S.C21H30N6O2S.C11H22N2O2.C10H9ClN4S/c1-27(29)10-12-33(13-11-27)21-15-30-25(23(28)32-21)38-19-9-5-6-17(14-19)31-24(36)22-20(35)16-34(26(22)37)18-7-3-2-4-8-18;1-20(2,3)29-19(28)26-21(4)8-10-27(11-9-21)16-13-24-18(17(23)25-16)30-15-7-5-6-14(22)12-15;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;11-8-5-14-10(9(13)15-8)16-7-3-1-2-6(12)4-7/h2-9,14-15,35H,10-13,16,29H2,1H3,(H2,28,32)(H,31,36);5-7,12-13H,8-11,22H2,1-4H3,(H2,23,25)(H,26,28);12H,5-8H2,1-4H3,(H,13,14);1-5H,12H2,(H2,13,15)
InChIKeyBSASKRTYBSMFJK-UHFFFAOYSA-N
MW1429.26 g/mol
LogP11.10
Rot. Bonds13

About N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate (PubChem CID 157444337) has the molecular formula C69H90ClN19O7S3 and a molecular weight of 1429.26 g/mol. Its IUPAC name is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate
PubChem CID157444337
Molecular FormulaC69H90ClN19O7S3
Molecular Weight1429.26 g/mol
Exact Mass1427.61
IUPAC NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4=C(O)CN(c5ccccc5)C4=O)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.Nc1cccc(Sc2ncc(Cl)nc2N)c1
InChIInChI=1S/C27H29N7O3S.C21H30N6O2S.C11H22N2O2.C10H9ClN4S/c1-27(29)10-12-33(13-11-27)21-15-30-25(23(28)32-21)38-19-9-5-6-17(14-19)31-24(36)22-20(35)16-34(26(22)37)18-7-3-2-4-8-18;1-20(2,3)29-19(28)26-21(4)8-10-27(11-9-21)16-13-24-18(17(23)25-16)30-15-7-5-6-14(22)12-15;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;11-8-5-14-10(9(13)15-8)16-7-3-1-2-6(12)4-7/h2-9,14-15,35H,10-13,16,29H2,1H3,(H2,28,32)(H,31,36);5-7,12-13H,8-11,22H2,1-4H3,(H2,23,25)(H,26,28);12H,5-8H2,1-4H3,(H,13,14);1-5H,12H2,(H2,13,15)
InChIKeyBSASKRTYBSMFJK-UHFFFAOYSA-N
XLogP11.10
TPSA398.27 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.26
LogP ≤ 511.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide
CID 146614087
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
CID 167297054
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
6-(4,4-dimethylpiperidin-1-yl)-3-phenylsulfanylpyrazin-2-amine
CID 167263224
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
5-(4-amino-4-methylpiperidin-1-yl)-2-(2,3-dichlorophenyl)sulfanylpyridin-3-ol;5-bromo-2-(2,3-dichlorophenyl)sulfanyl-3-phenylmethoxypyridine;5-bromo-2-iodo-3-phenylmethoxypyridine;5-bromo-2-iodopyridin-3-ol;5-bromopyridin-3-ol;tert-butyl N-[1-[6-(2,3-dichlorophenyl)sulfanyl-5-phenylmethoxy-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;2,3-dichlorobenzenethiol
CID 159586003
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 134473815
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142485031

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate?
The IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate (CID 157444337) is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate?
The canonical SMILES for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)C4=C(O)CN(c5ccccc5)C4=O)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(N)c3)c(N)n2)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.Nc1cccc(Sc2ncc(Cl)nc2N)c1.
What is the InChIKey of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate?
The InChIKey is BSASKRTYBSMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S.C21H30N6O2S.C11H22N2O2.C10H9ClN4S/c1-27(29)10-12-33(13-11-27)21-15-30-25(23(28)32-21)38-19-9-5-6-17(14-19)31-24(36)22-20(35)16-34(26(22)37)18-7-3-2-4-8-18;1-20(2,3)29-19(28)26-21(4)8-10-27(11-9-21)16-13-24-18(17(23)25-16)30-15-7-5-6-14(22)12-15;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;11-8-5-14-10(9(13)15-8)16-7-3-1-2-6(12)4-7/h2-9,14-15,35H,10-13,16,29H2,1H3,(H2,28,32)(H,31,36);5-7,12-13H,8-11,22H2,1-4H3,(H2,23,25)(H,26,28);12H,5-8H2,1-4H3,(H,13,14);1-5H,12H2,(H2,13,15).
What are the key properties of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate?
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate has a molecular weight of 1429.26 g/mol, XLogP of 11.10, 13 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide;3-(3-aminophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[6-amino-5-(3-aminophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 157444337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).