(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C39H36F3N7O3S — CID 170619002

About (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170619002) has the molecular formula C39H36F3N7O3S and a molecular weight of 739.82 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• PubChem CID: 170619002
• Molecular Formula: C39H36F3N7O3S
• Molecular Weight: 739.82 g/mol
• Exact Mass: 739.26
• IUPAC Name: (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H36F3N7O3S/c1-3-25-28(40)8-7-23-18-24(50)19-26(32(23)25)34-33(42)35-27(21-44-34)36(46-38(45-35)52-22-39-9-4-6-30(39)47(2)12-5-10-39)48-13-15-49(16-14-48)37(51)29(41)20-31-43-11-17-53-31/h1,7-8,11,17-21,30,50H,4-6,9-10,12-16,22H2,2H3/b29-20-
• InChIKey: PAOKEJTZEUFISZ-BRPDVVIDSA-N
• XLogP: 6.57
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170619002) is (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The InChIKey is PAOKEJTZEUFISZ-BRPDVVIDSA-N. The full InChI is InChI=1S/C39H36F3N7O3S/c1-3-25-28(40)8-7-23-18-24(50)19-26(32(23)25)34-33(42)35-27(21-44-34)36(46-38(45-35)52-22-39-9-4-6-30(39)47(2)12-5-10-39)48-13-15-49(16-14-48)37(51)29(41)20-31-43-11-17-53-31/h1,7-8,11,17-21,30,50H,4-6,9-10,12-16,22H2,2H3/b29-20-.

What are the key properties of (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 739.82 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170619002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).