2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone

C83H95Cl4N27O12 — CID 159754749

IUPAC2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone
SMILESCC1CN(C(=O)Cn2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CCN1.CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN7O3.C21H24ClN7O3.C21H23ClN6O3.C19H22ClN7O3/c1-28(2)16-5-7-29(8-6-16)20(31)12-30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19;1-28-6-4-15(5-7-28)25-19(30)11-29-10-14(9-24-29)13-2-3-16(22)17(8-13)26-20(31)18-12-32-21(23)27-18;1-13-9-27(5-4-24-13)20(30)11-28-10-16(8-25-28)14-2-3-17(22)15(6-14)7-19(29)18-12-31-21(23)26-18;1-26(2)6-5-22-17(28)10-27-9-13(8-23-27)12-3-4-14(20)15(7-12)24-18(29)16-11-30-19(21)25-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32);2-3,8-10,12,15H,4-7,11H2,1H3,(H2,23,27)(H,25,30)(H,26,31);2-3,6,8,10,12-13,24H,4-5,7,9,11H2,1H3,(H2,23,26);3-4,7-9,11H,5-6,10H2,1-2H3,(H2,21,25)(H,22,28)(H,24,29)
InChIKeyNECPHHOBTCWDHP-UHFFFAOYSA-N
MW1804.66 g/mol
LogP8.54
Rot. Bonds26

About 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone

2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone (PubChem CID 159754749) has the molecular formula C83H95Cl4N27O12 and a molecular weight of 1804.66 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone
PubChem CID159754749
Molecular FormulaC83H95Cl4N27O12
Molecular Weight1804.66 g/mol
Exact Mass1801.64
IUPAC Name2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone
SMILESCC1CN(C(=O)Cn2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CCN1.CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN7O3.C21H24ClN7O3.C21H23ClN6O3.C19H22ClN7O3/c1-28(2)16-5-7-29(8-6-16)20(31)12-30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19;1-28-6-4-15(5-7-28)25-19(30)11-29-10-14(9-24-29)13-2-3-16(22)17(8-13)26-20(31)18-12-32-21(23)27-18;1-13-9-27(5-4-24-13)20(30)11-28-10-16(8-25-28)14-2-3-17(22)15(6-14)7-19(29)18-12-31-21(23)26-18;1-26(2)6-5-22-17(28)10-27-9-13(8-23-27)12-3-4-14(20)15(7-12)24-18(29)16-11-30-19(21)25-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32);2-3,8-10,12,15H,4-7,11H2,1H3,(H2,23,27)(H,25,30)(H,26,31);2-3,6,8,10,12-13,24H,4-5,7,9,11H2,1H3,(H2,23,26);3-4,7-9,11H,5-6,10H2,1-2H3,(H2,21,25)(H,22,28)(H,24,29)
InChIKeyNECPHHOBTCWDHP-UHFFFAOYSA-N
XLogP8.54
TPSA504.42 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.66
LogP ≤ 58.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone (CID 159754749) is 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone is CC1CN(C(=O)Cn2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CCN1.CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone?
The InChIKey is NECPHHOBTCWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O3.C21H24ClN7O3.C21H23ClN6O3.C19H22ClN7O3/c1-28(2)16-5-7-29(8-6-16)20(31)12-30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19;1-28-6-4-15(5-7-28)25-19(30)11-29-10-14(9-24-29)13-2-3-16(22)17(8-13)26-20(31)18-12-32-21(23)27-18;1-13-9-27(5-4-24-13)20(30)11-28-10-16(8-25-28)14-2-3-17(22)15(6-14)7-19(29)18-12-31-21(23)26-18;1-26(2)6-5-22-17(28)10-27-9-13(8-23-27)12-3-4-14(20)15(7-12)24-18(29)16-11-30-19(21)25-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32);2-3,8-10,12,15H,4-7,11H2,1H3,(H2,23,27)(H,25,30)(H,26,31);2-3,6,8,10,12-13,24H,4-5,7,9,11H2,1H3,(H2,23,26);3-4,7-9,11H,5-6,10H2,1-2H3,(H2,21,25)(H,22,28)(H,24,29).
What are the key properties of 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone?
2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone has a molecular weight of 1804.66 g/mol, XLogP of 8.54, 26 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 159754749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).