5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C32H34F3N7O5 — CID 121262349

IUPAC5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H34F3N7O5/c33-24-16-42(30(44)17-43)8-6-27(24)46-26-4-1-20(13-21(26)15-36)31-37-7-5-29(39-31)38-22-2-3-25(28(14-22)47-32(34)35)41-11-9-40(10-12-41)23-18-45-19-23/h1-5,7,13-14,23-24,27,32,43H,6,8-12,16-19H2,(H,37,38,39)/t24-,27+/m1/s1
InChIKeyREGSWQXUGXFAPX-SQHAQQRYSA-N
MW653.66 g/mol
LogP3.19
Rot. Bonds10

About 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 121262349) has the molecular formula C32H34F3N7O5 and a molecular weight of 653.66 g/mol. Its IUPAC name is 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID121262349
Molecular FormulaC32H34F3N7O5
Molecular Weight653.66 g/mol
Exact Mass653.26
IUPAC Name5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H34F3N7O5/c33-24-16-42(30(44)17-43)8-6-27(24)46-26-4-1-20(13-21(26)15-36)31-37-7-5-29(39-31)38-22-2-3-25(28(14-22)47-32(34)35)41-11-9-40(10-12-41)23-18-45-19-23/h1-5,7,13-14,23-24,27,32,43H,6,8-12,16-19H2,(H,37,38,39)/t24-,27+/m1/s1
InChIKeyREGSWQXUGXFAPX-SQHAQQRYSA-N
XLogP3.19
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 121262349) is 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is REGSWQXUGXFAPX-SQHAQQRYSA-N. The full InChI is InChI=1S/C32H34F3N7O5/c33-24-16-42(30(44)17-43)8-6-27(24)46-26-4-1-20(13-21(26)15-36)31-37-7-5-29(39-31)38-22-2-3-25(28(14-22)47-32(34)35)41-11-9-40(10-12-41)23-18-45-19-23/h1-5,7,13-14,23-24,27,32,43H,6,8-12,16-19H2,(H,37,38,39)/t24-,27+/m1/s1.
What are the key properties of 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 653.66 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).