N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide

C29H26FN7O3 — CID 170782673

About N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide

N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide (PubChem CID 170782673) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 170782673
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(CC)c3ncnc(N)c3n2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OC)c1
• InChI: InChI=1S/C29H26FN7O3/c1-5-19-25-27(28(31)34-15-33-25)37(26(19)20-9-7-17(13-23(20)39-4)36-24(38)6-2)18-8-10-22(21(30)14-18)40-29-32-12-11-16(3)35-29/h6-15H,2,5H2,1,3-4H3,(H,36,38)(H2,31,33,34)
• InChIKey: OPGBDJKRNIFGDO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide (CID 170782673) is N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(CC)c3ncnc(N)c3n2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OC)c1.

What is the InChIKey of N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is OPGBDJKRNIFGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-5-19-25-27(28(31)34-15-33-25)37(26(19)20-9-7-17(13-23(20)39-4)36-24(38)6-2)18-8-10-22(21(30)14-18)40-29-32-12-11-16(3)35-29/h6-15H,2,5H2,1,3-4H3,(H,36,38)(H2,31,33,34).

What are the key properties of N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide?

N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 539.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-ethyl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-6-yl]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170782673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).