2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C40H34F3N7O2S — CID 170793435

About 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793435) has the molecular formula C40H34F3N7O2S and a molecular weight of 733.82 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170793435
• Molecular Formula: C40H34F3N7O2S
• Molecular Weight: 733.82 g/mol
• Exact Mass: 733.24
• IUPAC Name: 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H34F3N7O2S/c1-2-25-6-3-7-26-8-4-9-29(34(25)26)30-10-11-31-36(35(30)43)46-39(52-24-40-13-5-16-49(40)22-27(41)21-40)47-37(31)48-17-18-50(28(23-48)12-14-44)38(51)32(42)20-33-45-15-19-53-33/h1,3-4,6-11,15,19-20,27-28H,5,12-13,16-18,21-24H2/b32-20-/t27-,28+,40+/m1/s1
• InChIKey: WZKZIMJYZODUAZ-DJBDMFQQSA-N
• XLogP: 6.92
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.82
LogP ≤ 5	6.92
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 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793435) is 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WZKZIMJYZODUAZ-DJBDMFQQSA-N. The full InChI is InChI=1S/C40H34F3N7O2S/c1-2-25-6-3-7-26-8-4-9-29(34(25)26)30-10-11-31-36(35(30)43)46-39(52-24-40-13-5-16-49(40)22-27(41)21-40)47-37(31)48-17-18-50(28(23-48)12-14-44)38(51)32(42)20-33-45-15-19-53-33/h1,3-4,6-11,15,19-20,27-28H,5,12-13,16-18,21-24H2/b32-20-/t27-,28+,40+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 733.82 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).