N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide

C33H29FN8O5S — CID 170782503

About N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide

N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide (PubChem CID 170782503) has the molecular formula C33H29FN8O5S and a molecular weight of 668.71 g/mol. Its IUPAC name is N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide.

Molecular Properties

• Compound Name: N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide
• PubChem CID: 170782503
• Molecular Formula: C33H29FN8O5S
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.20
• IUPAC Name: N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide
• SMILES: COc1cc(NC(=O)CCS(=O)(=O)c2ccccc2)cnc1-c1c(C)c2ncnc(N)c2n1-c1ccc(Oc2nccc(C)n2)c(F)c1
• InChI: InChI=1S/C33H29FN8O5S/c1-19-11-13-36-33(40-19)47-25-10-9-22(16-24(25)34)42-30(20(2)28-31(42)32(35)39-18-38-28)29-26(46-3)15-21(17-37-29)41-27(43)12-14-48(44,45)23-7-5-4-6-8-23/h4-11,13,15-18H,12,14H2,1-3H3,(H,41,43)(H2,35,38,39)
• InChIKey: OBEHDAKRZZXEJK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 177.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide?

The IUPAC name of N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide (CID 170782503) is N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide.

What is the SMILES notation for N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide?

The canonical SMILES for N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide is COc1cc(NC(=O)CCS(=O)(=O)c2ccccc2)cnc1-c1c(C)c2ncnc(N)c2n1-c1ccc(Oc2nccc(C)n2)c(F)c1.

What is the InChIKey of N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide?

The InChIKey is OBEHDAKRZZXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O5S/c1-19-11-13-36-33(40-19)47-25-10-9-22(16-24(25)34)42-30(20(2)28-31(42)32(35)39-18-38-28)29-26(46-3)15-21(17-37-29)41-27(43)12-14-48(44,45)23-7-5-4-6-8-23/h4-11,13,15-18H,12,14H2,1-3H3,(H,41,43)(H2,35,38,39).

What are the key properties of N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide?

N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide has a molecular weight of 668.71 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]-3-(benzenesulfonyl)propanamide is sourced from PubChem (CID 170782503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).