2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol

C25H33FN6O2 — CID 135273671

IUPAC2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCO)CC2F)cc1Nc1cc(N2CC3CC2CO3)nc(C)n1
InChIInChI=1S/C25H33FN6O2/c1-15-7-17(11-27)23(9-21(15)20-3-4-31(5-6-33)13-22(20)26)30-24-10-25(29-16(2)28-24)32-12-19-8-18(32)14-34-19/h7,9-11,18-20,22,27,33H,3-6,8,12-14H2,1-2H3,(H,28,29,30)/b27-11+
InChIKeyRQUPDBQPFJXJQX-LUOAPIJWSA-N
MW468.58 g/mol
LogP2.93
Rot. Bonds7

About 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol

2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol (PubChem CID 135273671) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol
PubChem CID135273671
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCO)CC2F)cc1Nc1cc(N2CC3CC2CO3)nc(C)n1
InChIInChI=1S/C25H33FN6O2/c1-15-7-17(11-27)23(9-21(15)20-3-4-31(5-6-33)13-22(20)26)30-24-10-25(29-16(2)28-24)32-12-19-8-18(32)14-34-19/h7,9-11,18-20,22,27,33H,3-6,8,12-14H2,1-2H3,(H,28,29,30)/b27-11+
InChIKeyRQUPDBQPFJXJQX-LUOAPIJWSA-N
XLogP2.93
TPSA97.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol (CID 135273671) is 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol is [H]/N=C/c1cc(C)c(C2CCN(CCO)CC2F)cc1Nc1cc(N2CC3CC2CO3)nc(C)n1.
What is the InChIKey of 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol?
The InChIKey is RQUPDBQPFJXJQX-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-15-7-17(11-27)23(9-21(15)20-3-4-31(5-6-33)13-22(20)26)30-24-10-25(29-16(2)28-24)32-12-19-8-18(32)14-34-19/h7,9-11,18-20,22,27,33H,3-6,8,12-14H2,1-2H3,(H,28,29,30)/b27-11+.
What are the key properties of 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol?
2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol has a molecular weight of 468.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-methanimidoyl-2-methyl-5-[[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 135273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).