4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione

C77H86N22O10S4 — CID 158256233

IUPAC4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione
SMILESC=CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(=O)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C[C@H]1OC(=O)[C@H]1NC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C27H30N8O4S.C26H29N7O3S.C24H27N7O3S2/c1-16-22(26(36)39-16)30-27(37)35-7-5-33(6-8-35)15-17-13-21-23(40-17)25(34-9-11-38-12-10-34)31-24(29-21)18-3-2-4-20-19(18)14-28-32-20;1-17(34)13-23(35)32-7-5-31(6-8-32)16-18-14-22-24(37-18)26(33-9-11-36-12-10-33)29-25(28-22)19-3-2-4-21-20(19)15-27-30-21;1-2-36(32,33)31-8-6-29(7-9-31)16-17-14-21-22(35-17)24(30-10-12-34-13-11-30)27-23(26-21)18-4-3-5-20-19(18)15-25-28-20/h2-4,13-14,16,22H,5-12,15H2,1H3,(H,28,32)(H,30,37);2-4,14-15H,5-13,16H2,1H3,(H,27,30);2-5,14-15H,1,6-13,16H2,(H,25,28)/t16-,22+;;/m1../s1
InChIKeyGHHZVWAMYCULER-MJPDGKJBSA-N
MW1607.95 g/mol
LogP7.57
Rot. Bonds17

About 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione

4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione (PubChem CID 158256233) has the molecular formula C77H86N22O10S4 and a molecular weight of 1607.95 g/mol. Its IUPAC name is 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione
PubChem CID158256233
Molecular FormulaC77H86N22O10S4
Molecular Weight1607.95 g/mol
Exact Mass1606.58
IUPAC Name4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione
SMILESC=CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(=O)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C[C@H]1OC(=O)[C@H]1NC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C27H30N8O4S.C26H29N7O3S.C24H27N7O3S2/c1-16-22(26(36)39-16)30-27(37)35-7-5-33(6-8-35)15-17-13-21-23(40-17)25(34-9-11-38-12-10-34)31-24(29-21)18-3-2-4-20-19(18)14-28-32-20;1-17(34)13-23(35)32-7-5-31(6-8-32)16-18-14-22-24(37-18)26(33-9-11-36-12-10-33)29-25(28-22)19-3-2-4-21-20(19)15-27-30-21;1-2-36(32,33)31-8-6-29(7-9-31)16-17-14-21-22(35-17)24(30-10-12-34-13-11-30)27-23(26-21)18-4-3-5-20-19(18)15-25-28-20/h2-4,13-14,16,22H,5-12,15H2,1H3,(H,28,32)(H,30,37);2-4,14-15H,5-13,16H2,1H3,(H,27,30);2-5,14-15H,1,6-13,16H2,(H,25,28)/t16-,22+;;/m1../s1
InChIKeyGHHZVWAMYCULER-MJPDGKJBSA-N
XLogP7.57
TPSA343.91 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.95
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione (CID 158256233) is 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione is C=CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(=O)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C[C@H]1OC(=O)[C@H]1NC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione?
The InChIKey is GHHZVWAMYCULER-MJPDGKJBSA-N. The full InChI is InChI=1S/C27H30N8O4S.C26H29N7O3S.C24H27N7O3S2/c1-16-22(26(36)39-16)30-27(37)35-7-5-33(6-8-35)15-17-13-21-23(40-17)25(34-9-11-38-12-10-34)31-24(29-21)18-3-2-4-20-19(18)14-28-32-20;1-17(34)13-23(35)32-7-5-31(6-8-32)16-18-14-22-24(37-18)26(33-9-11-36-12-10-33)29-25(28-22)19-3-2-4-21-20(19)15-27-30-21;1-2-36(32,33)31-8-6-29(7-9-31)16-17-14-21-22(35-17)24(30-10-12-34-13-11-30)27-23(26-21)18-4-3-5-20-19(18)15-25-28-20/h2-4,13-14,16,22H,5-12,15H2,1H3,(H,28,32)(H,30,37);2-4,14-15H,5-13,16H2,1H3,(H,27,30);2-5,14-15H,1,6-13,16H2,(H,25,28)/t16-,22+;;/m1../s1.
What are the key properties of 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione?
4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione has a molecular weight of 1607.95 g/mol, XLogP of 7.57, 17 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-ethenylsulfonylpiperazin-1-yl)methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]piperazine-1-carboxamide;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 158256233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).