[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone

C₃₀H₄₁N₅O₂ — CID 158203707

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 158203707) has the molecular formula C₃₀H₄₁N₅O₂ and a molecular weight of 503.69 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
• PubChem CID: 158203707
• Molecular Formula: C₃₀H₄₁N₅O₂
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.33
• IUPAC Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H41N5O2/c1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t21-,24?,25?/m0/s1
• InChIKey: GBFYICZSVKJXSJ-ANYOXOOPSA-N
• XLogP: 5.84
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?

The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 158203707) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone.

What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?

The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?

The InChIKey is GBFYICZSVKJXSJ-ANYOXOOPSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t21-,24?,25?/m0/s1.

What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 503.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 158203707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158203707 — identifiers, structure, computed properties (public domain)

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