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

C30H31F4N7O3S — CID 58441395

IUPAC2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
SMILESCC(C)=CC(=O)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H31F4N7O3S/c1-18(2)14-24(42)29(31,32)30(33,34)28(43)41-8-6-39(7-9-41)17-19-15-23-25(45-19)27(40-10-12-44-13-11-40)37-26(36-23)20-4-3-5-22-21(20)16-35-38-22/h3-5,14-16H,6-13,17H2,1-2H3,(H,35,38)
InChIKeyKEPSLJLSUTXWAI-UHFFFAOYSA-N
MW645.68 g/mol
LogP4.52
Rot. Bonds8

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

2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione (PubChem CID 58441395) has the molecular formula C30H31F4N7O3S and a molecular weight of 645.68 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
PubChem CID58441395
Molecular FormulaC30H31F4N7O3S
Molecular Weight645.68 g/mol
Exact Mass645.21
IUPAC Name2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
SMILESCC(C)=CC(=O)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H31F4N7O3S/c1-18(2)14-24(42)29(31,32)30(33,34)28(43)41-8-6-39(7-9-41)17-19-15-23-25(45-19)27(40-10-12-44-13-11-40)37-26(36-23)20-4-3-5-22-21(20)16-35-38-22/h3-5,14-16H,6-13,17H2,1-2H3,(H,35,38)
InChIKeyKEPSLJLSUTXWAI-UHFFFAOYSA-N
XLogP4.52
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione?
The IUPAC name of 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione (CID 58441395) is 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione is CC(C)=CC(=O)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione?
The InChIKey is KEPSLJLSUTXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O3S/c1-18(2)14-24(42)29(31,32)30(33,34)28(43)41-8-6-39(7-9-41)17-19-15-23-25(45-19)27(40-10-12-44-13-11-40)37-26(36-23)20-4-3-5-22-21(20)16-35-38-22/h3-5,14-16H,6-13,17H2,1-2H3,(H,35,38).
What are the key properties of 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione?
2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione has a molecular weight of 645.68 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione is sourced from PubChem (CID 58441395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).