bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol

C126H152F5N31O13S6 — CID 158789985

IUPACbis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol
SMILESCCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.CCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.O=C(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OC(c1cccs1)(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OCc1cnc(C(O)C2CCCN(c3ncnc4cc(N5CCOCC5)c(F)cc34)C2)s1
InChIInChI=1S/2C29H39FN8O3S.C25H26FN5O2S2.C22H26FN5O3S.C21H22FN5O2S/c2*1-2-35-6-8-36(9-7-35)18-25(39)34-26-16-31-29(42-26)27(40)20-4-3-5-38(17-20)28-21-14-22(30)24(15-23(21)32-19-33-28)37-10-12-41-13-11-37;26-19-13-18-20(14-21(19)30-7-9-33-10-8-30)28-16-29-23(18)31-6-1-3-17(15-31)25(32,22-4-2-11-34-22)24-27-5-12-35-24;23-17-8-16-18(9-19(17)27-4-6-31-7-5-27)25-13-26-21(16)28-3-1-2-14(11-28)20(30)22-24-10-15(12-29)32-22;22-16-10-15-17(11-18(16)26-5-7-29-8-6-26)24-13-25-20(15)27-4-1-2-14(12-27)19(28)21-23-3-9-30-21/h2*14-16,19-20,27,40H,2-13,17-18H2,1H3,(H,34,39);2,4-5,11-14,16-17,32H,1,3,6-10,15H2;8-10,13-14,20,29-30H,1-7,11-12H2;3,9-11,13-14H,1-2,4-8,12H2
InChIKeyISDPXTWRBHXUSW-UHFFFAOYSA-N
MW2596.20 g/mol
LogP15.12
Rot. Bonds30

About bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol

bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol (PubChem CID 158789985) has the molecular formula C126H152F5N31O13S6 and a molecular weight of 2596.20 g/mol. Its IUPAC name is bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol.

Molecular Properties

Compound Namebis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol
PubChem CID158789985
Molecular FormulaC126H152F5N31O13S6
Molecular Weight2596.20 g/mol
Exact Mass2594.04
IUPAC Namebis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol
SMILESCCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.CCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.O=C(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OC(c1cccs1)(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OCc1cnc(C(O)C2CCCN(c3ncnc4cc(N5CCOCC5)c(F)cc34)C2)s1
InChIInChI=1S/2C29H39FN8O3S.C25H26FN5O2S2.C22H26FN5O3S.C21H22FN5O2S/c2*1-2-35-6-8-36(9-7-35)18-25(39)34-26-16-31-29(42-26)27(40)20-4-3-5-38(17-20)28-21-14-22(30)24(15-23(21)32-19-33-28)37-10-12-41-13-11-37;26-19-13-18-20(14-21(19)30-7-9-33-10-8-30)28-16-29-23(18)31-6-1-3-17(15-31)25(32,22-4-2-11-34-22)24-27-5-12-35-24;23-17-8-16-18(9-19(17)27-4-6-31-7-5-27)25-13-26-21(16)28-3-1-2-14(11-28)20(30)22-24-10-15(12-29)32-22;22-16-10-15-17(11-18(16)26-5-7-29-8-6-26)24-13-25-20(15)27-4-1-2-14(12-27)19(28)21-23-3-9-30-21/h2*14-16,19-20,27,40H,2-13,17-18H2,1H3,(H,34,39);2,4-5,11-14,16-17,32H,1,3,6-10,15H2;8-10,13-14,20,29-30H,1-7,11-12H2;3,9-11,13-14H,1-2,4-8,12H2
InChIKeyISDPXTWRBHXUSW-UHFFFAOYSA-N
XLogP15.12
TPSA461.28 Ų
H-Bond Donors7
H-Bond Acceptors48
Rotatable Bonds30
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002596.20
LogP ≤ 515.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1048

Analyze bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol?
The IUPAC name of bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol (CID 158789985) is bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol.
What is the SMILES notation for bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol?
The canonical SMILES for bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol is CCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.CCN1CCN(CC(=O)Nc2cnc(C(O)C3CCCN(c4ncnc5cc(N6CCOCC6)c(F)cc45)C3)s2)CC1.O=C(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OC(c1cccs1)(c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.OCc1cnc(C(O)C2CCCN(c3ncnc4cc(N5CCOCC5)c(F)cc34)C2)s1.
What is the InChIKey of bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol?
The InChIKey is ISDPXTWRBHXUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39FN8O3S.C25H26FN5O2S2.C22H26FN5O3S.C21H22FN5O2S/c2*1-2-35-6-8-36(9-7-35)18-25(39)34-26-16-31-29(42-26)27(40)20-4-3-5-38(17-20)28-21-14-22(30)24(15-23(21)32-19-33-28)37-10-12-41-13-11-37;26-19-13-18-20(14-21(19)30-7-9-33-10-8-30)28-16-29-23(18)31-6-1-3-17(15-31)25(32,22-4-2-11-34-22)24-27-5-12-35-24;23-17-8-16-18(9-19(17)27-4-6-31-7-5-27)25-13-26-21(16)28-3-1-2-14(11-28)20(30)22-24-10-15(12-29)32-22;22-16-10-15-17(11-18(16)26-5-7-29-8-6-26)24-13-25-20(15)27-4-1-2-14(12-27)19(28)21-23-3-9-30-21/h2*14-16,19-20,27,40H,2-13,17-18H2,1H3,(H,34,39);2,4-5,11-14,16-17,32H,1,3,6-10,15H2;8-10,13-14,20,29-30H,1-7,11-12H2;3,9-11,13-14H,1-2,4-8,12H2.
What are the key properties of bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol?
bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol has a molecular weight of 2596.20 g/mol, XLogP of 15.12, 30 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-ethylpiperazin-1-yl)-N-[2-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-hydroxymethyl]-1,3-thiazol-5-yl]acetamide);[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-[5-(hydroxymethyl)-1,3-thiazol-2-yl]methanol;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)methanone;[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-(1,3-thiazol-2-yl)-thiophen-2-ylmethanol is sourced from PubChem (CID 158789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).