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

C25H26FN7O2 — CID 155310720

About 1-[4-[4-[4-amino-5-(4-fluoro-3-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-fluoro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155310720) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(4-fluoro-3-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-fluoro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155310720
• Molecular Formula: C25H26FN7O2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-[4-[4-[4-amino-5-(4-fluoro-3-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(-c4ccc(F)c(OC)c4)c4c(N)ncnc4n3C)cn2)CC1
• InChI: InChI=1S/C25H26FN7O2/c1-4-20(34)32-9-7-17(8-10-32)33-13-16(12-30-33)23-21(15-5-6-18(26)19(11-15)35-3)22-24(27)28-14-29-25(22)31(23)2/h4-6,11-14,17H,1,7-10H2,2-3H3,(H2,27,28,29)
• InChIKey: LCSHYUQJKBETPM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	3.58
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-fluoro-3-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-fluoro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155310720) is 1-[4-[4-[4-amino-5-(4-fluoro-3-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-fluoro-3-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-fluoro-3-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(-c4ccc(F)c(OC)c4)c4c(N)ncnc4n3C)cn2)CC1.

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

The InChIKey is LCSHYUQJKBETPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-4-20(34)32-9-7-17(8-10-32)33-13-16(12-30-33)23-21(15-5-6-18(26)19(11-15)35-3)22-24(27)28-14-29-25(22)31(23)2/h4-6,11-14,17H,1,7-10H2,2-3H3,(H2,27,28,29).

What are the key properties of 1-[4-[4-[4-amino-5-(4-fluoro-3-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-fluoro-3-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 475.53 g/mol, XLogP of 3.58, 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-fluoro-3-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 155310720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).