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

C39H35F3N8O3 — CID 170793583

IUPAC2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc23)CCN1C(=O)/C(F)=C/c1ncccn1
InChIInChI=1S/C39H35F3N8O3/c40-25-20-39(10-3-14-49(39)21-25)23-53-38-46-35-30(8-7-29(34(35)42)31-18-27(51)17-24-5-1-2-6-28(24)31)36(47-38)48-15-16-50(26(22-48)9-11-43)37(52)32(41)19-33-44-12-4-13-45-33/h1-2,4-8,12-13,17-19,25-26,51H,3,9-10,14-16,20-23H2/b32-19-/t25-,26+,39+/m1/s1
InChIKeyLIVLAXQEDGZFJD-ZTHDVFETSA-N
MW720.76 g/mol
LogP5.98
Rot. Bonds8

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

2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793583) has the molecular formula C39H35F3N8O3 and a molecular weight of 720.76 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID170793583
Molecular FormulaC39H35F3N8O3
Molecular Weight720.76 g/mol
Exact Mass720.28
IUPAC Name2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc23)CCN1C(=O)/C(F)=C/c1ncccn1
InChIInChI=1S/C39H35F3N8O3/c40-25-20-39(10-3-14-49(39)21-25)23-53-38-46-35-30(8-7-29(34(35)42)31-18-27(51)17-24-5-1-2-6-28(24)31)36(47-38)48-15-16-50(26(22-48)9-11-43)37(52)32(41)19-33-44-12-4-13-45-33/h1-2,4-8,12-13,17-19,25-26,51H,3,9-10,14-16,20-23H2/b32-19-/t25-,26+,39+/m1/s1
InChIKeyLIVLAXQEDGZFJD-ZTHDVFETSA-N
XLogP5.98
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793583) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc23)CCN1C(=O)/C(F)=C/c1ncccn1.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is LIVLAXQEDGZFJD-ZTHDVFETSA-N. The full InChI is InChI=1S/C39H35F3N8O3/c40-25-20-39(10-3-14-49(39)21-25)23-53-38-46-35-30(8-7-29(34(35)42)31-18-27(51)17-24-5-1-2-6-28(24)31)36(47-38)48-15-16-50(26(22-48)9-11-43)37(52)32(41)19-33-44-12-4-13-45-33/h1-2,4-8,12-13,17-19,25-26,51H,3,9-10,14-16,20-23H2/b32-19-/t25-,26+,39+/m1/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 720.76 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).