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

C29H32F2N8O2 — CID 56645980

About [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypiperidin-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-hydroxypiperidin-1-yl]methanone (PubChem CID 56645980) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 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-hydroxypiperidin-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-hydroxypiperidin-1-yl]methanone
• PubChem CID: 56645980
• Molecular Formula: C29H32F2N8O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.26
• 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-hydroxypiperidin-1-yl]methanone
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CCC[C@H](O)C6)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C29H32F2N8O2/c1-2-18-13-32-29(33-14-18)37-10-7-20(8-11-37)39-16-23(31)25-26(34-17-35-27(25)39)36-24-6-5-19(12-22(24)30)28(41)38-9-3-4-21(40)15-38/h5-6,12-14,16-17,20-21,40H,2-4,7-11,15H2,1H3,(H,34,35,36)/t21-/m0/s1
• InChIKey: POHZOZMIWDNZHY-NRFANRHFSA-N
• XLogP: 4.24
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.24
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-hydroxypiperidin-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-hydroxypiperidin-1-yl]methanone (CID 56645980) is [4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl]methanone is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N6CCC[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-hydroxypiperidin-1-yl]methanone?

The InChIKey is POHZOZMIWDNZHY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-2-18-13-32-29(33-14-18)37-10-7-20(8-11-37)39-16-23(31)25-26(34-17-35-27(25)39)36-24-6-5-19(12-22(24)30)28(41)38-9-3-4-21(40)15-38/h5-6,12-14,16-17,20-21,40H,2-4,7-11,15H2,1H3,(H,34,35,36)/t21-/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-hydroxypiperidin-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-hydroxypiperidin-1-yl]methanone has a molecular weight of 562.63 g/mol, XLogP of 4.24, 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-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 56645980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).