6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine

C21H22FN7O — CID 123305073

IUPAC6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCCCC3)c12
InChIInChI=1S/C21H22FN7O/c1-12-24-10-14(11-25-12)30-21-27-19-17(20(28-21)29-6-4-3-5-7-29)15-8-13(22)9-16(23-2)18(15)26-19/h8-11,23H,3-7H2,1-2H3,(H,26,27,28)
InChIKeyHDBOFYRVQWGSBZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.17
Rot. Bonds4

About 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine

6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123305073) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID123305073
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCCCC3)c12
InChIInChI=1S/C21H22FN7O/c1-12-24-10-14(11-25-12)30-21-27-19-17(20(28-21)29-6-4-3-5-7-29)15-8-13(22)9-16(23-2)18(15)26-19/h8-11,23H,3-7H2,1-2H3,(H,26,27,28)
InChIKeyHDBOFYRVQWGSBZ-UHFFFAOYSA-N
XLogP4.17
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine (CID 123305073) is 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCCCC3)c12.
What is the InChIKey of 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is HDBOFYRVQWGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12-24-10-14(11-25-12)30-21-27-19-17(20(28-21)29-6-4-3-5-7-29)15-8-13(22)9-16(23-2)18(15)26-19/h8-11,23H,3-7H2,1-2H3,(H,26,27,28).
What are the key properties of 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine?
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 407.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123305073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).