3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile

C29H31F3N6O — CID 139409793

IUPAC3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H31F3N6O/c1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33/h4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36)
InChIKeySXYGVZYHQWGTRJ-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.00
Rot. Bonds7

About 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile

3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile (PubChem CID 139409793) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
PubChem CID139409793
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C29H31F3N6O/c1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33/h4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36)
InChIKeySXYGVZYHQWGTRJ-UHFFFAOYSA-N
XLogP6.00
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile (CID 139409793) is 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile?
The InChIKey is SXYGVZYHQWGTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33/h4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36).
What are the key properties of 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile?
3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile has a molecular weight of 536.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 139409793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).