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

C60H66F4N14O8 — CID 138561960

IUPAC2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/2C30H33F2N7O4/c2*1-38-12-8-19(9-13-38)22-4-6-26(36-28(22)42-2)37-29-34-11-7-23(35-29)20-3-5-24(21(15-20)16-33)43-25-10-14-39(27(41)17-40)18-30(25,31)32/h2*3-7,11,15,19,25,40H,8-10,12-14,17-18H2,1-2H3,(H,34,35,36,37)
InChIKeyHMMBBGONMYSWRX-UHFFFAOYSA-N
MW1187.27 g/mol
LogP7.16
Rot. Bonds16

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

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561960) has the molecular formula C60H66F4N14O8 and a molecular weight of 1187.27 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561960
Molecular FormulaC60H66F4N14O8
Molecular Weight1187.27 g/mol
Exact Mass1186.51
IUPAC Name2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/2C30H33F2N7O4/c2*1-38-12-8-19(9-13-38)22-4-6-26(36-28(22)42-2)37-29-34-11-7-23(35-29)20-3-5-24(21(15-20)16-33)43-25-10-14-39(27(41)17-40)18-30(25,31)32/h2*3-7,11,15,19,25,40H,8-10,12-14,17-18H2,1-2H3,(H,34,35,36,37)
InChIKeyHMMBBGONMYSWRX-UHFFFAOYSA-N
XLogP7.16
TPSA273.46 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.27
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561960) is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HMMBBGONMYSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H33F2N7O4/c2*1-38-12-8-19(9-13-38)22-4-6-26(36-28(22)42-2)37-29-34-11-7-23(35-29)20-3-5-24(21(15-20)16-33)43-25-10-14-39(27(41)17-40)18-30(25,31)32/h2*3-7,11,15,19,25,40H,8-10,12-14,17-18H2,1-2H3,(H,34,35,36,37).
What are the key properties of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 1187.27 g/mol, XLogP of 7.16, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).