4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine

C26H27FN8O — CID 90066449

About 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine

4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine (PubChem CID 90066449) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine.

Molecular Properties

• Compound Name: 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine
• PubChem CID: 90066449
• Molecular Formula: C26H27FN8O
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.23
• IUPAC Name: 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine
• SMILES: CC[C@]1(CNc2nc(Oc3cnc4cccnc4c3)nc3[nH]c4c(NC)cc(F)cc4c23)CC[C@@H]1N
• InChI: InChI=1S/C26H27FN8O/c1-3-26(7-6-20(26)28)13-32-23-21-16-9-14(27)10-19(29-2)22(16)33-24(21)35-25(34-23)36-15-11-18-17(31-12-15)5-4-8-30-18/h4-5,8-12,20,29H,3,6-7,13,28H2,1-2H3,(H2,32,33,34,35)/t20-,26+/m0/s1
• InChIKey: CTJIYSWMZAVNLI-RXFWQSSRSA-N
• XLogP: 4.96
• TPSA: 126.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine?

The IUPAC name of 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine (CID 90066449) is 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine.

What is the SMILES notation for 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine?

The canonical SMILES for 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine is CC[C@]1(CNc2nc(Oc3cnc4cccnc4c3)nc3[nH]c4c(NC)cc(F)cc4c23)CC[C@@H]1N.

What is the InChIKey of 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine?

The InChIKey is CTJIYSWMZAVNLI-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H27FN8O/c1-3-26(7-6-20(26)28)13-32-23-21-16-9-14(27)10-19(29-2)22(16)33-24(21)35-25(34-23)36-15-11-18-17(31-12-15)5-4-8-30-18/h4-5,8-12,20,29H,3,6-7,13,28H2,1-2H3,(H2,32,33,34,35)/t20-,26+/m0/s1.

What are the key properties of 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine?

4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine has a molecular weight of 486.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[(1R,2S)-2-amino-1-ethylcyclobutyl]methyl]-6-fluoro-8-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indole-4,8-diamine is sourced from PubChem (CID 90066449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).