5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H32F2N6O3 — CID 138561934

IUPAC5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)F)CC1
InChIInChI=1S/C29H32F2N6O3/c1-38-29-23(19-6-10-37(11-7-19)17-26(30)31)3-5-27(36-29)35-28-15-24(33-18-34-28)20-2-4-25(21(14-20)16-32)40-22-8-12-39-13-9-22/h2-5,14-15,18-19,22,26H,6-13,17H2,1H3,(H,33,34,35,36)
InChIKeyGMYZJFREYCDUFL-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.16
Rot. Bonds9

About 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138561934) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138561934
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)F)CC1
InChIInChI=1S/C29H32F2N6O3/c1-38-29-23(19-6-10-37(11-7-19)17-26(30)31)3-5-27(36-29)35-28-15-24(33-18-34-28)20-2-4-25(21(14-20)16-32)40-22-8-12-39-13-9-22/h2-5,14-15,18-19,22,26H,6-13,17H2,1H3,(H,33,34,35,36)
InChIKeyGMYZJFREYCDUFL-UHFFFAOYSA-N
XLogP5.16
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138561934) is 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)F)CC1.
What is the InChIKey of 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GMYZJFREYCDUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-38-29-23(19-6-10-37(11-7-19)17-26(30)31)3-5-27(36-29)35-28-15-24(33-18-34-28)20-2-4-25(21(14-20)16-32)40-22-8-12-39-13-9-22/h2-5,14-15,18-19,22,26H,6-13,17H2,1H3,(H,33,34,35,36).
What are the key properties of 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 550.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138561934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).