(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

C35H34F3N7O3S — CID 58441284

IUPAC(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
SMILESO=C(/C=C(/c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C35H34F3N7O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29/h1-8,19-21H,9-18,22H2,(H,39,42)/b28-19-
InChIKeyJVVPEZHYZSHFID-USHMODERSA-N
MW689.76 g/mol
LogP5.71
Rot. Bonds9

About (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (PubChem CID 58441284) has the molecular formula C35H34F3N7O3S and a molecular weight of 689.76 g/mol. Its IUPAC name is (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
PubChem CID58441284
Molecular FormulaC35H34F3N7O3S
Molecular Weight689.76 g/mol
Exact Mass689.24
IUPAC Name(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
SMILESO=C(/C=C(/c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C35H34F3N7O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29/h1-8,19-21H,9-18,22H2,(H,39,42)/b28-19-
InChIKeyJVVPEZHYZSHFID-USHMODERSA-N
XLogP5.71
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?
The IUPAC name of (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (CID 58441284) is (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.
What is the SMILES notation for (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?
The canonical SMILES for (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is O=C(/C=C(/c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?
The InChIKey is JVVPEZHYZSHFID-USHMODERSA-N. The full InChI is InChI=1S/C35H34F3N7O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29/h1-8,19-21H,9-18,22H2,(H,39,42)/b28-19-.
What are the key properties of (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?
(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione has a molecular weight of 689.76 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is sourced from PubChem (CID 58441284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).