N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide

C30H25ClFN7O2 — CID 172624600

About N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide

N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide (PubChem CID 172624600) has the molecular formula C30H25ClFN7O2 and a molecular weight of 570.03 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide
• PubChem CID: 172624600
• Molecular Formula: C30H25ClFN7O2
• Molecular Weight: 570.03 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide
• SMILES: C=C(C(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4nccc(C)n4)c(Cl)c3)c3c(N)ncnc3n2C)cc1)C1CC1
• InChI: InChI=1S/C30H25ClFN7O2/c1-15-10-11-34-30(37-15)41-26-21(31)12-19(13-22(26)32)23-24-27(33)35-14-36-28(24)39(3)25(23)18-6-8-20(9-7-18)38-29(40)16(2)17-4-5-17/h6-14,17H,2,4-5H2,1,3H3,(H,38,40)(H2,33,35,36)
• InChIKey: YMAUORFKUKELIW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide (CID 172624600) is N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide is C=C(C(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4nccc(C)n4)c(Cl)c3)c3c(N)ncnc3n2C)cc1)C1CC1.

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

The InChIKey is YMAUORFKUKELIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O2/c1-15-10-11-34-30(37-15)41-26-21(31)12-19(13-22(26)32)23-24-27(33)35-14-36-28(24)39(3)25(23)18-6-8-20(9-7-18)38-29(40)16(2)17-4-5-17/h6-14,17H,2,4-5H2,1,3H3,(H,38,40)(H2,33,35,36).

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

N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide has a molecular weight of 570.03 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide is sourced from PubChem (CID 172624600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).