4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

C25H23FN8O — CID 146719871

IUPAC4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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(N3CC[C@]4(C[C@@H]4N)C3)c12
InChIInChI=1S/C25H23FN8O/c1-28-18-8-13(26)7-15-20-22(31-21(15)18)32-24(33-23(20)34-6-4-25(12-34)10-19(25)27)35-14-9-17-16(30-11-14)3-2-5-29-17/h2-3,5,7-9,11,19,28H,4,6,10,12,27H2,1H3,(H,31,32,33)/t19-,25-/m0/s1
InChIKeyRERSYAKLHBQPBJ-DFBJGRDBSA-N
MW470.51 g/mol
LogP3.95
Rot. Bonds4

About 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine

4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 146719871) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID146719871
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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(N3CC[C@]4(C[C@@H]4N)C3)c12
InChIInChI=1S/C25H23FN8O/c1-28-18-8-13(26)7-15-20-22(31-21(15)18)32-24(33-23(20)34-6-4-25(12-34)10-19(25)27)35-14-9-17-16(30-11-14)3-2-5-29-17/h2-3,5,7-9,11,19,28H,4,6,10,12,27H2,1H3,(H,31,32,33)/t19-,25-/m0/s1
InChIKeyRERSYAKLHBQPBJ-DFBJGRDBSA-N
XLogP3.95
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine (CID 146719871) is 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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(N3CC[C@]4(C[C@@H]4N)C3)c12.
What is the InChIKey of 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is RERSYAKLHBQPBJ-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-28-18-8-13(26)7-15-20-22(31-21(15)18)32-24(33-23(20)34-6-4-25(12-34)10-19(25)27)35-14-9-17-16(30-11-14)3-2-5-29-17/h2-3,5,7-9,11,19,28H,4,6,10,12,27H2,1H3,(H,31,32,33)/t19-,25-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine?
4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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 470.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-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 146719871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).