1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine

C25H31F2N7O2 — CID 144589983

About 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine

1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine (PubChem CID 144589983) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine
• PubChem CID: 144589983
• Molecular Formula: C25H31F2N7O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine
• SMILES: CC(O)c1ncc(Oc2nc(N3CCC(N)C[C@H]3C)c3c(n2)[nH]c2ccc(F)cc23)cc1F.CNC
• InChI: InChI=1S/C23H24F2N6O2.C2H7N/c1-11-7-14(26)5-6-31(11)22-19-16-8-13(24)3-4-18(16)28-21(19)29-23(30-22)33-15-9-17(25)20(12(2)32)27-10-15;1-3-2/h3-4,8-12,14,32H,5-7,26H2,1-2H3,(H,28,29,30);3H,1-2H3/t11-,12?,14?;/m1./s1
• InChIKey: JOGUJBSLBMWKIK-ZAFJOMOASA-N
• XLogP: 3.78
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine?

The IUPAC name of 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine (CID 144589983) is 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine.

What is the SMILES notation for 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine?

The canonical SMILES for 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine is CC(O)c1ncc(Oc2nc(N3CCC(N)C[C@H]3C)c3c(n2)[nH]c2ccc(F)cc23)cc1F.CNC.

What is the InChIKey of 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine?

The InChIKey is JOGUJBSLBMWKIK-ZAFJOMOASA-N. The full InChI is InChI=1S/C23H24F2N6O2.C2H7N/c1-11-7-14(26)5-6-31(11)22-19-16-8-13(24)3-4-18(16)28-21(19)29-23(30-22)33-15-9-17(25)20(12(2)32)27-10-15;1-3-2/h3-4,8-12,14,32H,5-7,26H2,1-2H3,(H,28,29,30);3H,1-2H3/t11-,12?,14?;/m1./s1.

What are the key properties of 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine?

1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine has a molecular weight of 499.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine is sourced from PubChem (CID 144589983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).