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

C33H37F2N7O5 — CID 138561258

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5/c1-45-31-25(20-7-12-41(13-8-20)23-18-46-19-23)3-5-28(39-31)40-33-37-11-6-26(38-33)21-2-4-27(22(16-21)17-36)47-24-9-14-42(15-10-24)32(44)29(43)30(34)35/h2-6,11,16,20,23-24,29-30,43H,7-10,12-15,18-19H2,1H3,(H,37,38,39,40)/t29-/m1/s1
InChIKeyZPHGHGNGLRYEJT-GDLZYMKVSA-N
MW649.70 g/mol
LogP3.74
Rot. Bonds10

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

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561258) has the molecular formula C33H37F2N7O5 and a molecular weight of 649.70 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561258
Molecular FormulaC33H37F2N7O5
Molecular Weight649.70 g/mol
Exact Mass649.28
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1
InChIInChI=1S/C33H37F2N7O5/c1-45-31-25(20-7-12-41(13-8-20)23-18-46-19-23)3-5-28(39-31)40-33-37-11-6-26(38-33)21-2-4-27(22(16-21)17-36)47-24-9-14-42(15-10-24)32(44)29(43)30(34)35/h2-6,11,16,20,23-24,29-30,43H,7-10,12-15,18-19H2,1H3,(H,37,38,39,40)/t29-/m1/s1
InChIKeyZPHGHGNGLRYEJT-GDLZYMKVSA-N
XLogP3.74
TPSA145.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561258) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-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-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1C1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ZPHGHGNGLRYEJT-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H37F2N7O5/c1-45-31-25(20-7-12-41(13-8-20)23-18-46-19-23)3-5-28(39-31)40-33-37-11-6-26(38-33)21-2-4-27(22(16-21)17-36)47-24-9-14-42(15-10-24)32(44)29(43)30(34)35/h2-6,11,16,20,23-24,29-30,43H,7-10,12-15,18-19H2,1H3,(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-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 649.70 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).