2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid

C23H28FN9O4S — CID 118340282

About 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid

2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 118340282) has the molecular formula C23H28FN9O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid
• PubChem CID: 118340282
• Molecular Formula: C23H28FN9O4S
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(NC(CN)COCCCN)c12
• InChI: InChI=1S/C23H28FN9O4S/c1-27-16-6-12(24)5-15-18-20(30-13(7-26)10-36-4-2-3-25)32-22(33-21(18)31-19(15)16)37-14-8-28-23(29-9-14)38-11-17(34)35/h5-6,8-9,13,27H,2-4,7,10-11,25-26H2,1H3,(H,34,35)(H2,30,31,32,33)
• InChIKey: JUDIYRNNLGOQBS-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 199.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid (CID 118340282) is 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(NC(CN)COCCCN)c12.

What is the InChIKey of 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid?

The InChIKey is JUDIYRNNLGOQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN9O4S/c1-27-16-6-12(24)5-15-18-20(30-13(7-26)10-36-4-2-3-25)32-22(33-21(18)31-19(15)16)37-14-8-28-23(29-9-14)38-11-17(34)35/h5-6,8-9,13,27H,2-4,7,10-11,25-26H2,1H3,(H,34,35)(H2,30,31,32,33).

What are the key properties of 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid?

2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 545.60 g/mol, XLogP of 2.16, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 118340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).