N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C₃₁H₂₈FN₇O₃ — CID 155310242

About N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310242) has the molecular formula C₃₁H₂₈FN₇O₃ and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310242
• Molecular Formula: C₃₁H₂₈FN₇O₃
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2[C@H]2CCOC2)cc1
• InChI: InChI=1S/C31H28FN7O3/c1-17(2)30(40)38-21-7-4-19(5-8-21)27-25(26-28(33)35-16-36-29(26)39(27)22-11-13-41-15-22)20-6-9-24(23(32)14-20)42-31-34-12-10-18(3)37-31/h4-10,12,14,16,22H,1,11,13,15H2,2-3H3,(H,38,40)(H2,33,35,36)/t22-/m0/s1
• InChIKey: WPRVQPKBSPFZJW-QFIPXVFZSA-N
• XLogP: 5.85
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	5.85
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-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310242) is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2[C@H]2CCOC2)cc1.

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

The InChIKey is WPRVQPKBSPFZJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-17(2)30(40)38-21-7-4-19(5-8-21)27-25(26-28(33)35-16-36-29(26)39(27)22-11-13-41-15-22)20-6-9-24(23(32)14-20)42-31-34-12-10-18(3)37-31/h4-10,12,14,16,22H,1,11,13,15H2,2-3H3,(H,38,40)(H2,33,35,36)/t22-/m0/s1.

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 565.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[(3S)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155310242 — identifiers, structure, computed properties (public domain)

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