1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C37H36F2N6O3S — CID 169134381

IUPAC1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3nc(-c4cnc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C37H36F2N6O3S/c1-4-31(46)45-9-7-23-5-6-24(17-25(23)22-45)35-33(32-29(39)18-27(38)19-30(32)48-15-14-47-3)36-28(8-16-49-36)34(42-35)26-20-40-37(41-21-26)44-12-10-43(2)11-13-44/h4-6,8,16-21H,1,7,9-15,22H2,2-3H3
InChIKeySHQMECWJTLYKEH-UHFFFAOYSA-N
MW682.80 g/mol
LogP6.21
Rot. Bonds9

About 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 169134381) has the molecular formula C37H36F2N6O3S and a molecular weight of 682.80 g/mol. Its IUPAC name is 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID169134381
Molecular FormulaC37H36F2N6O3S
Molecular Weight682.80 g/mol
Exact Mass682.25
IUPAC Name1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3nc(-c4cnc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C37H36F2N6O3S/c1-4-31(46)45-9-7-23-5-6-24(17-25(23)22-45)35-33(32-29(39)18-27(38)19-30(32)48-15-14-47-3)36-28(8-16-49-36)34(42-35)26-20-40-37(41-21-26)44-12-10-43(2)11-13-44/h4-6,8,16-21H,1,7,9-15,22H2,2-3H3
InChIKeySHQMECWJTLYKEH-UHFFFAOYSA-N
XLogP6.21
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 169134381) is 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3nc(-c4cnc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.
What is the InChIKey of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is SHQMECWJTLYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O3S/c1-4-31(46)45-9-7-23-5-6-24(17-25(23)22-45)35-33(32-29(39)18-27(38)19-30(32)48-15-14-47-3)36-28(8-16-49-36)34(42-35)26-20-40-37(41-21-26)44-12-10-43(2)11-13-44/h4-6,8,16-21H,1,7,9-15,22H2,2-3H3.
What are the key properties of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 682.80 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 169134381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).