1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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

C29H25FN6O3S2 — CID 169133941

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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(-c4cnc(N)nc4)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C29H25FN6O3S2/c1-3-23(37)36-8-6-20-22(15-36)41-28(34-20)26-24(18-5-4-17(30)12-21(18)39-10-9-38-2)27-19(7-11-40-27)25(35-26)16-13-32-29(31)33-14-16/h3-5,7,11-14H,1,6,8-10,15H2,2H3,(H2,31,32,33)
InChIKeyLHCYQMBPXFKSQG-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.36
Rot. Bonds8

About 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 169133941) has the molecular formula C29H25FN6O3S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 CID169133941
Molecular FormulaC29H25FN6O3S2
Molecular Weight588.69 g/mol
Exact Mass588.14
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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(-c4cnc(N)nc4)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C29H25FN6O3S2/c1-3-23(37)36-8-6-20-22(15-36)41-28(34-20)26-24(18-5-4-17(30)12-21(18)39-10-9-38-2)27-19(7-11-40-27)25(35-26)16-13-32-29(31)33-14-16/h3-5,7,11-14H,1,6,8-10,15H2,2H3,(H2,31,32,33)
InChIKeyLHCYQMBPXFKSQG-UHFFFAOYSA-N
XLogP5.36
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 169133941) is 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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(-c4cnc(N)nc4)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 LHCYQMBPXFKSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3S2/c1-3-23(37)36-8-6-20-22(15-36)41-28(34-20)26-24(18-5-4-17(30)12-21(18)39-10-9-38-2)27-19(7-11-40-27)25(35-26)16-13-32-29(31)33-14-16/h3-5,7,11-14H,1,6,8-10,15H2,2H3,(H2,31,32,33).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 588.69 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]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 169133941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).