phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate

C31H26FN9O5S — CID 170782668

About phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate

phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate (PubChem CID 170782668) has the molecular formula C31H26FN9O5S and a molecular weight of 655.67 g/mol. Its IUPAC name is phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate
• PubChem CID: 170782668
• Molecular Formula: C31H26FN9O5S
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.18
• IUPAC Name: phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate
• SMILES: Cc1ccnc(Oc2ccc(-n3c(-c4cnc(NC(=O)CCS(=O)(=O)Oc5ccccc5)nc4)c(C)c4ncnc(N)c43)cc2F)n1
• InChI: InChI=1S/C31H26FN9O5S/c1-18-10-12-34-31(39-18)45-24-9-8-21(14-23(24)32)41-27(19(2)26-28(41)29(33)38-17-37-26)20-15-35-30(36-16-20)40-25(42)11-13-47(43,44)46-22-6-4-3-5-7-22/h3-10,12,14-17H,11,13H2,1-2H3,(H2,33,37,38)(H,35,36,40,42)
• InChIKey: NCZKZJIOGNPYCC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 189.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate?

The IUPAC name of phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate (CID 170782668) is phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate.

What is the SMILES notation for phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate?

The canonical SMILES for phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate is Cc1ccnc(Oc2ccc(-n3c(-c4cnc(NC(=O)CCS(=O)(=O)Oc5ccccc5)nc4)c(C)c4ncnc(N)c43)cc2F)n1.

What is the InChIKey of phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate?

The InChIKey is NCZKZJIOGNPYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN9O5S/c1-18-10-12-34-31(39-18)45-24-9-8-21(14-23(24)32)41-27(19(2)26-28(41)29(33)38-17-37-26)20-15-35-30(36-16-20)40-25(42)11-13-47(43,44)46-22-6-4-3-5-7-22/h3-10,12,14-17H,11,13H2,1-2H3,(H2,33,37,38)(H,35,36,40,42).

What are the key properties of phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate?

phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 655.67 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 170782668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).