4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C23H25FN8O — CID 77447661

IUPAC4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C23H25FN8O/c1-10-15(24)6-17(26-3)20-18(10)19-21(29-20)30-23(33-14-7-27-11(2)28-8-14)31-22(19)32-9-12-4-13(32)5-16(12)25/h6-8,12-13,16,26H,4-5,9,25H2,1-3H3,(H,29,30,31)
InChIKeyIWIZYZFQKFPCRP-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.42
Rot. Bonds4

About 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 77447661) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID77447661
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C23H25FN8O/c1-10-15(24)6-17(26-3)20-18(10)19-21(29-20)30-23(33-14-7-27-11(2)28-8-14)31-22(19)32-9-12-4-13(32)5-16(12)25/h6-8,12-13,16,26H,4-5,9,25H2,1-3H3,(H,29,30,31)
InChIKeyIWIZYZFQKFPCRP-UHFFFAOYSA-N
XLogP3.42
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 77447661) is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CC3CC4N)c12.
What is the InChIKey of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is IWIZYZFQKFPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-10-15(24)6-17(26-3)20-18(10)19-21(29-20)30-23(33-14-7-27-11(2)28-8-14)31-22(19)32-9-12-4-13(32)5-16(12)25/h6-8,12-13,16,26H,4-5,9,25H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 448.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 77447661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).