4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

C24H21FN8O — CID 66549475

IUPAC4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4(CC4N)C3)c12
InChIInChI=1S/C24H21FN8O/c1-27-17-6-12(25)5-14-19-21(30-20(14)17)31-23(32-22(19)33-10-24(11-33)8-18(24)26)34-13-7-16-15(29-9-13)3-2-4-28-16/h2-7,9,18,27H,8,10-11,26H2,1H3,(H,30,31,32)
InChIKeyGXYDSUWZVDVGLZ-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.56
Rot. Bonds4

About 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66549475) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66549475
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4(CC4N)C3)c12
InChIInChI=1S/C24H21FN8O/c1-27-17-6-12(25)5-14-19-21(30-20(14)17)31-23(32-22(19)33-10-24(11-33)8-18(24)26)34-13-7-16-15(29-9-13)3-2-4-28-16/h2-7,9,18,27H,8,10-11,26H2,1H3,(H,30,31,32)
InChIKeyGXYDSUWZVDVGLZ-UHFFFAOYSA-N
XLogP3.56
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (CID 66549475) is 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4(CC4N)C3)c12.
What is the InChIKey of 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is GXYDSUWZVDVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-27-17-6-12(25)5-14-19-21(30-20(14)17)31-23(32-22(19)33-10-24(11-33)8-18(24)26)34-13-7-16-15(29-9-13)3-2-4-28-16/h2-7,9,18,27H,8,10-11,26H2,1H3,(H,30,31,32).
What are the key properties of 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 456.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66549475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).