(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione

C30H35N7O3S — CID 58441378

IUPAC(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione
SMILESC/C=C/C(=O)CCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H35N7O3S/c1-2-5-21(38)6-3-9-27(39)36-12-10-35(11-13-36)20-22-18-26-28(41-22)30(37-14-16-40-17-15-37)33-29(32-26)23-7-4-8-25-24(23)19-31-34-25/h2,4-5,7-8,18-19H,3,6,9-17,20H2,1H3,(H,31,34)/b5-2+
InChIKeyPVSCYHDZTDZQKT-GORDUTHDSA-N
MW573.72 g/mol
LogP4.03
Rot. Bonds9

About (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione

(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione (PubChem CID 58441378) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione.

Molecular Properties

Compound Name(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione
PubChem CID58441378
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione
SMILESC/C=C/C(=O)CCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H35N7O3S/c1-2-5-21(38)6-3-9-27(39)36-12-10-35(11-13-36)20-22-18-26-28(41-22)30(37-14-16-40-17-15-37)33-29(32-26)23-7-4-8-25-24(23)19-31-34-25/h2,4-5,7-8,18-19H,3,6,9-17,20H2,1H3,(H,31,34)/b5-2+
InChIKeyPVSCYHDZTDZQKT-GORDUTHDSA-N
XLogP4.03
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione?
The IUPAC name of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione (CID 58441378) is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione.
What is the SMILES notation for (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione?
The canonical SMILES for (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione is C/C=C/C(=O)CCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione?
The InChIKey is PVSCYHDZTDZQKT-GORDUTHDSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-2-5-21(38)6-3-9-27(39)36-12-10-35(11-13-36)20-22-18-26-28(41-22)30(37-14-16-40-17-15-37)33-29(32-26)23-7-4-8-25-24(23)19-31-34-25/h2,4-5,7-8,18-19H,3,6,9-17,20H2,1H3,(H,31,34)/b5-2+.
What are the key properties of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione?
(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione has a molecular weight of 573.72 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione is sourced from PubChem (CID 58441378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).