[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C28H30F2N8O2 — CID 46846587

About [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 46846587) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 46846587
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CC[C@H](O)C6)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C28H30F2N8O2/c1-2-17-12-31-28(32-13-17)36-8-5-19(6-9-36)38-15-22(30)24-25(33-16-34-26(24)38)35-23-4-3-18(11-21(23)29)27(40)37-10-7-20(39)14-37/h3-4,11-13,15-16,19-20,39H,2,5-10,14H2,1H3,(H,33,34,35)/t20-/m0/s1
• InChIKey: PLNWMBOWOVTNEO-FQEVSTJZSA-N
• XLogP: 3.85
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 46846587) is [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CC[C@H](O)C6)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is PLNWMBOWOVTNEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-2-17-12-31-28(32-13-17)36-8-5-19(6-9-36)38-15-22(30)24-25(33-16-34-26(24)38)35-23-4-3-18(11-21(23)29)27(40)37-10-7-20(39)14-37/h3-4,11-13,15-16,19-20,39H,2,5-10,14H2,1H3,(H,33,34,35)/t20-/m0/s1.

What are the key properties of [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 548.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 46846587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).