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

C32H27FN8O5S — CID 170782600

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

phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate (PubChem CID 170782600) has the molecular formula C32H27FN8O5S and a molecular weight of 654.68 g/mol. Its IUPAC name is phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate
• PubChem CID: 170782600
• Molecular Formula: C32H27FN8O5S
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.18
• IUPAC Name: phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate
• SMILES: Cc1ccnc(Oc2ccc(-n3c(-c4ccc(NC(=O)CCS(=O)(=O)Oc5ccccc5)cn4)c(C)c4ncnc(N)c43)cc2F)n1
• InChI: InChI=1S/C32H27FN8O5S/c1-19-12-14-35-32(39-19)45-26-11-9-22(16-24(26)33)41-29(20(2)28-30(41)31(34)38-18-37-28)25-10-8-21(17-36-25)40-27(42)13-15-47(43,44)46-23-6-4-3-5-7-23/h3-12,14,16-18H,13,15H2,1-2H3,(H,40,42)(H2,34,37,38)
• InChIKey: MTCIJODSIMFLSX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 177.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate (CID 170782600) is phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate.

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

The canonical SMILES for phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate is Cc1ccnc(Oc2ccc(-n3c(-c4ccc(NC(=O)CCS(=O)(=O)Oc5ccccc5)cn4)c(C)c4ncnc(N)c43)cc2F)n1.

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

The InChIKey is MTCIJODSIMFLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O5S/c1-19-12-14-35-32(39-19)45-26-11-9-22(16-24(26)33)41-29(20(2)28-30(41)31(34)38-18-37-28)25-10-8-21(17-36-25)40-27(42)13-15-47(43,44)46-23-6-4-3-5-7-23/h3-12,14,16-18H,13,15H2,1-2H3,(H,40,42)(H2,34,37,38).

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

phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 654.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 170782600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).