(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate

C77H94Cl2N18O18S2 — CID 160927179

IUPAC(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1
InChIInChI=1S/C39H48ClN9O9S.C38H46ClN9O9S/c1-24-5-3-7-27(40)35(24)47-38(54)30-22-43-39(59-30)46-31-21-32(45-25(2)44-31)49-13-11-48(12-14-49)15-18-56-17-10-26(50)6-4-16-55-19-20-57-23-33(51)58-29-9-8-28(41)36(52)34(29)37(42)53;1-23-5-3-7-26(39)34(23)46-37(53)29-20-42-38(58-29)45-30-19-31(44-24(2)43-30)48-12-10-47(11-13-48)14-16-55-21-25(49)6-4-15-54-17-18-56-22-32(50)57-28-9-8-27(40)35(51)33(28)36(41)52/h3,5,7-9,21-22,52H,4,6,10-20,23,41H2,1-2H3,(H2,42,53)(H,47,54)(H,43,44,45,46);3,5,7-9,19-20,51H,4,6,10-18,21-22,40H2,1-2H3,(H2,41,52)(H,46,53)(H,42,43,44,45)
InChIKeySSUGLZRCLQJKAZ-UHFFFAOYSA-N
MW1694.75 g/mol
LogP7.82
Rot. Bonds43

About (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate

(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate (PubChem CID 160927179) has the molecular formula C77H94Cl2N18O18S2 and a molecular weight of 1694.75 g/mol. Its IUPAC name is (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate.

Molecular Properties

Compound Name(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate
PubChem CID160927179
Molecular FormulaC77H94Cl2N18O18S2
Molecular Weight1694.75 g/mol
Exact Mass1692.58
IUPAC Name(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1
InChIInChI=1S/C39H48ClN9O9S.C38H46ClN9O9S/c1-24-5-3-7-27(40)35(24)47-38(54)30-22-43-39(59-30)46-31-21-32(45-25(2)44-31)49-13-11-48(12-14-49)15-18-56-17-10-26(50)6-4-16-55-19-20-57-23-33(51)58-29-9-8-28(41)36(52)34(29)37(42)53;1-23-5-3-7-26(39)34(23)46-37(53)29-20-42-38(58-29)45-30-19-31(44-24(2)43-30)48-12-10-47(11-13-48)14-16-55-21-25(49)6-4-15-54-17-18-56-22-32(50)57-28-9-8-27(40)35(51)33(28)36(41)52/h3,5,7-9,21-22,52H,4,6,10-20,23,41H2,1-2H3,(H2,42,53)(H,47,54)(H,43,44,45,46);3,5,7-9,19-20,51H,4,6,10-18,21-22,40H2,1-2H3,(H2,41,52)(H,46,53)(H,42,43,44,45)
InChIKeySSUGLZRCLQJKAZ-UHFFFAOYSA-N
XLogP7.82
TPSA493.36 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds43
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.75
LogP ≤ 57.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate?
The IUPAC name of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate (CID 160927179) is (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate.
What is the SMILES notation for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate?
The canonical SMILES for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCC(=O)CCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CC2)n1.
What is the InChIKey of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate?
The InChIKey is SSUGLZRCLQJKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN9O9S.C38H46ClN9O9S/c1-24-5-3-7-27(40)35(24)47-38(54)30-22-43-39(59-30)46-31-21-32(45-25(2)44-31)49-13-11-48(12-14-49)15-18-56-17-10-26(50)6-4-16-55-19-20-57-23-33(51)58-29-9-8-28(41)36(52)34(29)37(42)53;1-23-5-3-7-26(39)34(23)46-37(53)29-20-42-38(58-29)45-30-19-31(44-24(2)43-30)48-12-10-47(11-13-48)14-16-55-21-25(49)6-4-15-54-17-18-56-22-32(50)57-28-9-8-27(40)35(51)33(28)36(41)52/h3,5,7-9,21-22,52H,4,6,10-20,23,41H2,1-2H3,(H2,42,53)(H,47,54)(H,43,44,45,46);3,5,7-9,19-20,51H,4,6,10-18,21-22,40H2,1-2H3,(H2,41,52)(H,46,53)(H,42,43,44,45).
What are the key properties of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate?
(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate has a molecular weight of 1694.75 g/mol, XLogP of 7.82, 43 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[6-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxohexoxy]ethoxy]acetate;(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[5-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]-4-oxopentoxy]ethoxy]acetate is sourced from PubChem (CID 160927179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).