N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C29H26N6O4 — CID 171617403

About N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 171617403) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 171617403
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c3c(OC)ncnc3n2C)cc1
• InChI: InChI=1S/C29H26N6O4/c1-6-23(36)34-20-10-7-18(8-11-20)26-24(25-27(35(26)3)31-16-32-28(25)38-5)19-9-12-21(22(15-19)37-4)39-29-30-14-13-17(2)33-29/h6-16H,1H2,2-5H3,(H,34,36)
• InChIKey: UHGZKKCZHXGCTH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 171617403) is N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c3c(OC)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The InChIKey is UHGZKKCZHXGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-6-23(36)34-20-10-7-18(8-11-20)26-24(25-27(35(26)3)31-16-32-28(25)38-5)19-9-12-21(22(15-19)37-4)39-29-30-14-13-17(2)33-29/h6-16H,1H2,2-5H3,(H,34,36).

What are the key properties of N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 522.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).