[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

C28H31FN8O2 — CID 67109963

About [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 67109963) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
• PubChem CID: 67109963
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
• SMILES: CC1CN(c2ccc(Nc3ncc4ccn(-c5ccc(C(=O)N6CCOCC6)c(F)c5)c4n3)cn2)CC(C)N1
• InChI: InChI=1S/C28H31FN8O2/c1-18-16-36(17-19(2)32-18)25-6-3-21(15-30-25)33-28-31-14-20-7-8-37(26(20)34-28)22-4-5-23(24(29)13-22)27(38)35-9-11-39-12-10-35/h3-8,13-15,18-19,32H,9-12,16-17H2,1-2H3,(H,31,33,34)
• InChIKey: FUNLWWPEAAWMGH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (CID 67109963) is [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is CC1CN(c2ccc(Nc3ncc4ccn(-c5ccc(C(=O)N6CCOCC6)c(F)c5)c4n3)cn2)CC(C)N1.

What is the InChIKey of [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?

The InChIKey is FUNLWWPEAAWMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-18-16-36(17-19(2)32-18)25-6-3-21(15-30-25)33-28-31-14-20-7-8-37(26(20)34-28)22-4-5-23(24(29)13-22)27(38)35-9-11-39-12-10-35/h3-8,13-15,18-19,32H,9-12,16-17H2,1-2H3,(H,31,33,34).

What are the key properties of [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?

[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 530.61 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67109963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).