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

C116H182N22O8 — CID 159833392

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

bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone (PubChem CID 159833392) has the molecular formula C116H182N22O8 and a molecular weight of 2012.88 g/mol. Its IUPAC name is bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone.

Molecular Properties

• Compound Name: bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
• PubChem CID: 159833392
• Molecular Formula: C116H182N22O8
• Molecular Weight: 2012.88 g/mol
• Exact Mass: 2011.45
• IUPAC Name: bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/2C29H46N6O2.2C29H45N5O2/c2*1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3;2*1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22/h2*18-23,26,36H,4-17H2,1-3H3,(H,30,31,32);2*18-24,35H,3-17H2,1-2H3,(H,30,31,32)/t20-,22?,23?,26?;20-,22?,23?,26-;2*20-,23?,24?/m0000/s1
• InChIKey: NNSWIGQLPVAHMI-FMJAPTLZSA-N
• XLogP: 20.98
• TPSA: 339.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.88
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone (CID 159833392) is bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone.

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

The canonical SMILES for bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is NNSWIGQLPVAHMI-FMJAPTLZSA-N. The full InChI is InChI=1S/2C29H46N6O2.2C29H45N5O2/c2*1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3;2*1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22/h2*18-23,26,36H,4-17H2,1-3H3,(H,30,31,32);2*18-24,35H,3-17H2,1-2H3,(H,30,31,32)/t20-,22?,23?,26?;20-,22?,23?,26-;2*20-,23?,24?/m0000/s1.

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

bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone has a molecular weight of 2012.88 g/mol, XLogP of 20.98, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone);[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone is sourced from PubChem (CID 159833392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).