(Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C39H36F3N7O2S — CID 170438946

About (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170438946) has the molecular formula C39H36F3N7O2S and a molecular weight of 723.83 g/mol. Its IUPAC name is (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• PubChem CID: 170438946
• Molecular Formula: C39H36F3N7O2S
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.26
• IUPAC Name: (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H36F3N7O2S/c1-3-24-7-4-8-25-9-5-10-28(32(24)25)34-33(42)35-29(21-44-34)36(46-38(45-35)51-23-39-13-6-15-49(39)22-26(40)20-39)47(2)27-11-16-48(17-12-27)37(50)30(41)19-31-43-14-18-52-31/h1,4-5,7-10,14,18-19,21,26-27H,6,11-13,15-17,20,22-23H2,2H3/b30-19-/t26-,39+/m1/s1
• InChIKey: NKJBSZLWKGYYPG-IIVNTLFUSA-N
• XLogP: 6.81
• TPSA: 87.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170438946) is (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-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-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)/C(F)=C/c6nccs6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The InChIKey is NKJBSZLWKGYYPG-IIVNTLFUSA-N. The full InChI is InChI=1S/C39H36F3N7O2S/c1-3-24-7-4-8-25-9-5-10-28(32(24)25)34-33(42)35-29(21-44-34)36(46-38(45-35)51-23-39-13-6-15-49(39)22-26(40)20-39)47(2)27-11-16-48(17-12-27)37(50)30(41)19-31-43-14-18-52-31/h1,4-5,7-10,14,18-19,21,26-27H,6,11-13,15-17,20,22-23H2,2H3/b30-19-/t26-,39+/m1/s1.

What are the key properties of (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

(Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 723.83 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170438946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).