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

C35H34F2N6O3S2 — CID 169134280

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C35H34F2N6O3S2/c1-4-29(44)43-9-7-25-27(20-43)48-35(39-25)33-31(30-24(37)17-22(36)18-26(30)46-15-14-45-3)34-23(8-16-47-34)32(40-33)21-5-6-28(38-19-21)42-12-10-41(2)11-13-42/h4-6,8,16-19H,1,7,9-15,20H2,2-3H3
InChIKeyAWWSOWSGPHMYTM-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.27
Rot. Bonds9

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169134280) has the molecular formula C35H34F2N6O3S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169134280
Molecular FormulaC35H34F2N6O3S2
Molecular Weight688.83 g/mol
Exact Mass688.21
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C35H34F2N6O3S2/c1-4-29(44)43-9-7-25-27(20-43)48-35(39-25)33-31(30-24(37)17-22(36)18-26(30)46-15-14-45-3)34-23(8-16-47-34)32(40-33)21-5-6-28(38-19-21)42-12-10-41(2)11-13-42/h4-6,8,16-19H,1,7,9-15,20H2,2-3H3
InChIKeyAWWSOWSGPHMYTM-UHFFFAOYSA-N
XLogP6.27
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 169134280) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc(N5CCN(C)CC5)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is AWWSOWSGPHMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O3S2/c1-4-29(44)43-9-7-25-27(20-43)48-35(39-25)33-31(30-24(37)17-22(36)18-26(30)46-15-14-45-3)34-23(8-16-47-34)32(40-33)21-5-6-28(38-19-21)42-12-10-41(2)11-13-42/h4-6,8,16-19H,1,7,9-15,20H2,2-3H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 688.83 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).