1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H25ClFN7O2 — CID 155310722

About 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155310722) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155310722
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cc(-c3c(-c4cc(OC)c(Cl)cc4F)c4c(N)ncnc4n3C)cn2)CC1
• InChI: InChI=1S/C25H25ClFN7O2/c1-4-20(35)33-7-5-15(6-8-33)34-12-14(11-31-34)23-21(16-9-19(36-3)17(26)10-18(16)27)22-24(28)29-13-30-25(22)32(23)2/h4,9-13,15H,1,5-8H2,2-3H3,(H2,28,29,30)
• InChIKey: KMOZFFKZESCNBN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155310722) is 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4cc(OC)c(Cl)cc4F)c4c(N)ncnc4n3C)cn2)CC1.

What is the InChIKey of 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KMOZFFKZESCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-4-20(35)33-7-5-15(6-8-33)34-12-14(11-31-34)23-21(16-9-19(36-3)17(26)10-18(16)27)22-24(28)29-13-30-25(22)32(23)2/h4,9-13,15H,1,5-8H2,2-3H3,(H2,28,29,30).

What are the key properties of 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 509.97 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-amino-5-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155310722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).