2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C28H32FN7O5 — CID 152824854

About 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 152824854) has the molecular formula C28H32FN7O5 and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 152824854
• Molecular Formula: C28H32FN7O5
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)c(F)cc1Nc1nc(OC2CCOC2)c2c(C#N)c[nH]c2n1
• InChI: InChI=1S/C28H32FN7O5/c1-38-23-12-20(27(37)36-5-2-18(3-6-36)35-7-10-39-11-8-35)21(29)13-22(23)32-28-33-25-24(17(14-30)15-31-25)26(34-28)41-19-4-9-40-16-19/h12-13,15,18-19H,2-11,16H2,1H3,(H2,31,32,33,34)
• InChIKey: SUUPSQMELLFAAP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 137.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 152824854) is 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)c(F)cc1Nc1nc(OC2CCOC2)c2c(C#N)c[nH]c2n1.

What is the InChIKey of 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is SUUPSQMELLFAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O5/c1-38-23-12-20(27(37)36-5-2-18(3-6-36)35-7-10-39-11-8-35)21(29)13-22(23)32-28-33-25-24(17(14-30)15-31-25)26(34-28)41-19-4-9-40-16-19/h12-13,15,18-19H,2-11,16H2,1H3,(H2,31,32,33,34).

What are the key properties of 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 565.61 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 152824854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).