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

C33H36F3N7O5 — CID 121262348

IUPAC5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)c(OC(F)F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H36F3N7O5/c1-20(44)32(45)43-9-7-28(25(34)17-43)47-27-5-2-21(14-22(27)16-37)31-38-8-6-30(40-31)39-23-3-4-26(29(15-23)48-33(35)36)42-12-10-41(11-13-42)24-18-46-19-24/h2-6,8,14-15,20,24-25,28,33,44H,7,9-13,17-19H2,1H3,(H,38,39,40)/t20-,25+,28-/m0/s1
InChIKeySBNMWRVBBAMWPN-OUKRDIKDSA-N
MW667.69 g/mol
LogP3.58
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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 121262348) has the molecular formula C33H36F3N7O5 and a molecular weight of 667.69 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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID121262348
Molecular FormulaC33H36F3N7O5
Molecular Weight667.69 g/mol
Exact Mass667.27
IUPAC Name5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)c(OC(F)F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H36F3N7O5/c1-20(44)32(45)43-9-7-28(25(34)17-43)47-27-5-2-21(14-22(27)16-37)31-38-8-6-30(40-31)39-23-3-4-26(29(15-23)48-33(35)36)42-12-10-41(11-13-42)24-18-46-19-24/h2-6,8,14-15,20,24-25,28,33,44H,7,9-13,17-19H2,1H3,(H,38,39,40)/t20-,25+,28-/m0/s1
InChIKeySBNMWRVBBAMWPN-OUKRDIKDSA-N
XLogP3.58
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 53.58
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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 121262348) is 5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)c(OC(F)F)c4)n3)cc2C#N)[C@H](F)C1.
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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is SBNMWRVBBAMWPN-OUKRDIKDSA-N. The full InChI is InChI=1S/C33H36F3N7O5/c1-20(44)32(45)43-9-7-28(25(34)17-43)47-27-5-2-21(14-22(27)16-37)31-38-8-6-30(40-31)39-23-3-4-26(29(15-23)48-33(35)36)42-12-10-41(11-13-42)24-18-46-19-24/h2-6,8,14-15,20,24-25,28,33,44H,7,9-13,17-19H2,1H3,(H,38,39,40)/t20-,25+,28-/m0/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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 667.69 g/mol, XLogP of 3.58, 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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).