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

C31H43N5O2 — CID 146403030

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

(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146403030) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 146403030
• Molecular Formula: C31H43N5O2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.34
• IUPAC Name: (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C31H43N5O2/c1-5-6-22(4)33-31-32-18-27-28(19-36(29(27)34-31)25-7-9-26(37)10-8-25)23-11-13-35(14-12-23)30(38)24-16-20(2)15-21(3)17-24/h15-19,22-23,25-26,37H,5-14H2,1-4H3,(H,32,33,34)/t22-,25?,26?/m0/s1
• InChIKey: OUNWKMVWDHVXRC-OIEGUCRUSA-N
• XLogP: 6.14
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146403030) is (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is OUNWKMVWDHVXRC-OIEGUCRUSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-5-6-22(4)33-31-32-18-27-28(19-36(29(27)34-31)25-7-9-26(37)10-8-25)23-11-13-35(14-12-23)30(38)24-16-20(2)15-21(3)17-24/h15-19,22-23,25-26,37H,5-14H2,1-4H3,(H,32,33,34)/t22-,25?,26?/m0/s1.

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

(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 517.72 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146403030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).