3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

C23H34F2N8O2 — CID 155270250

IUPAC3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
InChIInChI=1S/C23H34F2N8O2/c1-15-18(14-33(30-15)16-6-10-31(4)13-16)28-21-27-12-17(19(24)25)20(29-21)26-8-5-9-32-11-7-23(2,3)35-22(32)34/h12,14,16,19H,5-11,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyMMWLNGWMUAIIMO-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.96
Rot. Bonds9

About 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 155270250) has the molecular formula C23H34F2N8O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID155270250
Molecular FormulaC23H34F2N8O2
Molecular Weight492.58 g/mol
Exact Mass492.28
IUPAC Name3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
InChIInChI=1S/C23H34F2N8O2/c1-15-18(14-33(30-15)16-6-10-31(4)13-16)28-21-27-12-17(19(24)25)20(29-21)26-8-5-9-32-11-7-23(2,3)35-22(32)34/h12,14,16,19H,5-11,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyMMWLNGWMUAIIMO-UHFFFAOYSA-N
XLogP3.96
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 155270250) is 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.
What is the InChIKey of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is MMWLNGWMUAIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N8O2/c1-15-18(14-33(30-15)16-6-10-31(4)13-16)28-21-27-12-17(19(24)25)20(29-21)26-8-5-9-32-11-7-23(2,3)35-22(32)34/h12,14,16,19H,5-11,13H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?
3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 492.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 155270250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).