2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile

C33H38F2N8O5 — CID 138561115

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38F2N8O5/c1-20-17-37-33(39-27-6-4-25(31(38-27)46-2)42-13-11-41(12-14-42)23-18-47-19-23)40-28(20)21-3-5-26(22(15-21)16-36)48-24-7-9-43(10-8-24)32(45)29(44)30(34)35/h3-6,15,17,23-24,29-30,44H,7-14,18-19H2,1-2H3,(H,37,38,39,40)/t29-/m1/s1
InChIKeyFILOKOSJUOIQFX-GDLZYMKVSA-N
MW664.71 g/mol
LogP2.99
Rot. Bonds10

About 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (PubChem CID 138561115) has the molecular formula C33H38F2N8O5 and a molecular weight of 664.71 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
PubChem CID138561115
Molecular FormulaC33H38F2N8O5
Molecular Weight664.71 g/mol
Exact Mass664.29
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38F2N8O5/c1-20-17-37-33(39-27-6-4-25(31(38-27)46-2)42-13-11-41(12-14-42)23-18-47-19-23)40-28(20)21-3-5-26(22(15-21)16-36)48-24-7-9-43(10-8-24)32(45)29(44)30(34)35/h3-6,15,17,23-24,29-30,44H,7-14,18-19H2,1-2H3,(H,37,38,39,40)/t29-/m1/s1
InChIKeyFILOKOSJUOIQFX-GDLZYMKVSA-N
XLogP2.99
TPSA149.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (CID 138561115) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is COc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?
The InChIKey is FILOKOSJUOIQFX-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H38F2N8O5/c1-20-17-37-33(39-27-6-4-25(31(38-27)46-2)42-13-11-41(12-14-42)23-18-47-19-23)40-28(20)21-3-5-26(22(15-21)16-36)48-24-7-9-43(10-8-24)32(45)29(44)30(34)35/h3-6,15,17,23-24,29-30,44H,7-14,18-19H2,1-2H3,(H,37,38,39,40)/t29-/m1/s1.
What are the key properties of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile has a molecular weight of 664.71 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).