5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile

C31H35F2N9O5 — CID 138576911

IUPAC5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile
SMILESCOc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCN(C(=O)C(C)O)CC4(F)F)cn3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H35F2N9O5/c1-19(43)29(44)42-8-6-26(31(32,33)18-42)47-25-15-36-23(13-20(25)14-34)22-5-7-35-30(37-22)39-27-4-3-24(28(38-27)45-2)41-11-9-40(10-12-41)21-16-46-17-21/h3-5,7,13,15,19,21,26,43H,6,8-12,16-18H2,1-2H3,(H,35,37,38,39)
InChIKeyFCSVGVGGMDZDNF-UHFFFAOYSA-N
MW651.68 g/mol
LogP2.07
Rot. Bonds9

About 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile

5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile (PubChem CID 138576911) has the molecular formula C31H35F2N9O5 and a molecular weight of 651.68 g/mol. Its IUPAC name is 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile
PubChem CID138576911
Molecular FormulaC31H35F2N9O5
Molecular Weight651.68 g/mol
Exact Mass651.27
IUPAC Name5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile
SMILESCOc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCN(C(=O)C(C)O)CC4(F)F)cn3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H35F2N9O5/c1-19(43)29(44)42-8-6-26(31(32,33)18-42)47-25-15-36-23(13-20(25)14-34)22-5-7-35-30(37-22)39-27-4-3-24(28(38-27)45-2)41-11-9-40(10-12-41)21-16-46-17-21/h3-5,7,13,15,19,21,26,43H,6,8-12,16-18H2,1-2H3,(H,35,37,38,39)
InChIKeyFCSVGVGGMDZDNF-UHFFFAOYSA-N
XLogP2.07
TPSA162.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile?
The IUPAC name of 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile (CID 138576911) is 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile?
The canonical SMILES for 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile is COc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCN(C(=O)C(C)O)CC4(F)F)cn3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile?
The InChIKey is FCSVGVGGMDZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N9O5/c1-19(43)29(44)42-8-6-26(31(32,33)18-42)47-25-15-36-23(13-20(25)14-34)22-5-7-35-30(37-22)39-27-4-3-24(28(38-27)45-2)41-11-9-40(10-12-41)21-16-46-17-21/h3-5,7,13,15,19,21,26,43H,6,8-12,16-18H2,1-2H3,(H,35,37,38,39).
What are the key properties of 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile?
5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile has a molecular weight of 651.68 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-2-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 138576911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).