2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C37H34F2N8O3 — CID 170793420

IUPAC2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)[C@@H](CC#N)C2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C37H34F2N8O3/c1-45-15-4-7-25(45)22-50-37-43-34-29(10-9-28(33(34)39)30-19-26(48)18-23-6-2-3-8-27(23)30)35(44-37)46-16-17-47(24(21-46)11-12-40)36(49)31(38)20-32-41-13-5-14-42-32/h2-3,5-6,8-10,13-14,18-20,24-25,48H,4,7,11,15-17,21-22H2,1H3/b31-20-/t24-,25-/m0/s1
InChIKeyBHXJDEZHMDIJKI-CWWJQEIJSA-N
MW676.73 g/mol
LogP5.50
Rot. Bonds8

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

2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793420) has the molecular formula C37H34F2N8O3 and a molecular weight of 676.73 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID170793420
Molecular FormulaC37H34F2N8O3
Molecular Weight676.73 g/mol
Exact Mass676.27
IUPAC Name2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)[C@@H](CC#N)C2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C37H34F2N8O3/c1-45-15-4-7-25(45)22-50-37-43-34-29(10-9-28(33(34)39)30-19-26(48)18-23-6-2-3-8-27(23)30)35(44-37)46-16-17-47(24(21-46)11-12-40)36(49)31(38)20-32-41-13-5-14-42-32/h2-3,5-6,8-10,13-14,18-20,24-25,48H,4,7,11,15-17,21-22H2,1H3/b31-20-/t24-,25-/m0/s1
InChIKeyBHXJDEZHMDIJKI-CWWJQEIJSA-N
XLogP5.50
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793420) is 2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)[C@@H](CC#N)C2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is BHXJDEZHMDIJKI-CWWJQEIJSA-N. The full InChI is InChI=1S/C37H34F2N8O3/c1-45-15-4-7-25(45)22-50-37-43-34-29(10-9-28(33(34)39)30-19-26(48)18-23-6-2-3-8-27(23)30)35(44-37)46-16-17-47(24(21-46)11-12-40)36(49)31(38)20-32-41-13-5-14-42-32/h2-3,5-6,8-10,13-14,18-20,24-25,48H,4,7,11,15-17,21-22H2,1H3/b31-20-/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 676.73 g/mol, XLogP of 5.50, 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-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).