N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine

C25H33FN6O2 — CID 135274311

IUPACN-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCF)CC2)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1
InChIInChI=1S/C25H33FN6O2/c1-16-9-18(13-27)22(11-21(16)17-3-6-31(7-4-17)8-5-26)28-23-12-24(30-25(29-23)33-2)32-14-20-10-19(32)15-34-20/h9,11-13,17,19-20,27H,3-8,10,14-15H2,1-2H3,(H,28,29,30)/b27-13+
InChIKeyCNHNAARQWYLLBN-UVHMKAGCSA-N
MW468.58 g/mol
LogP3.66
Rot. Bonds8

About N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine

N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine (PubChem CID 135274311) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
PubChem CID135274311
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCF)CC2)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1
InChIInChI=1S/C25H33FN6O2/c1-16-9-18(13-27)22(11-21(16)17-3-6-31(7-4-17)8-5-26)28-23-12-24(30-25(29-23)33-2)32-14-20-10-19(32)15-34-20/h9,11-13,17,19-20,27H,3-8,10,14-15H2,1-2H3,(H,28,29,30)/b27-13+
InChIKeyCNHNAARQWYLLBN-UVHMKAGCSA-N
XLogP3.66
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine (CID 135274311) is N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCN(CCF)CC2)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1.
What is the InChIKey of N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?
The InChIKey is CNHNAARQWYLLBN-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-16-9-18(13-27)22(11-21(16)17-3-6-31(7-4-17)8-5-26)28-23-12-24(30-25(29-23)33-2)32-14-20-10-19(32)15-34-20/h9,11-13,17,19-20,27H,3-8,10,14-15H2,1-2H3,(H,28,29,30)/b27-13+.
What are the key properties of N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?
N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine has a molecular weight of 468.58 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 135274311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).