3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C28H37F2N7O2 — CID 155269719

IUPAC3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)c(C3CC3)c1)C2
InChIInChI=1S/C28H37F2N7O2/c1-35-20-6-7-21(35)17-37(16-20)19-8-9-24(22(14-19)18-4-5-18)33-27-32-15-23(25(29)30)26(34-27)31-10-2-11-36-12-3-13-39-28(36)38/h8-9,14-15,18,20-21,25H,2-7,10-13,16-17H2,1H3,(H2,31,32,33,34)/t20-,21+
InChIKeyVHIYNAVQGYVNPU-OYRHEFFESA-N
MW541.65 g/mol
LogP4.96
Rot. Bonds10

About 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155269719) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155269719
Molecular FormulaC28H37F2N7O2
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)c(C3CC3)c1)C2
InChIInChI=1S/C28H37F2N7O2/c1-35-20-6-7-21(35)17-37(16-20)19-8-9-24(22(14-19)18-4-5-18)33-27-32-15-23(25(29)30)26(34-27)31-10-2-11-36-12-3-13-39-28(36)38/h8-9,14-15,18,20-21,25H,2-7,10-13,16-17H2,1H3,(H2,31,32,33,34)/t20-,21+
InChIKeyVHIYNAVQGYVNPU-OYRHEFFESA-N
XLogP4.96
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155269719) is 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)c(C3CC3)c1)C2.
What is the InChIKey of 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is VHIYNAVQGYVNPU-OYRHEFFESA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-35-20-6-7-21(35)17-37(16-20)19-8-9-24(22(14-19)18-4-5-18)33-27-32-15-23(25(29)30)26(34-27)31-10-2-11-36-12-3-13-39-28(36)38/h8-9,14-15,18,20-21,25H,2-7,10-13,16-17H2,1H3,(H2,31,32,33,34)/t20-,21+.
What are the key properties of 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 541.65 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155269719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).