[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

C29H46N6O2 — CID 146403048

About [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]-(1-methylpiperidin-2-yl)methanone (PubChem CID 146403048) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 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]-(1-methylpiperidin-2-yl)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]-(1-methylpiperidin-2-yl)methanone
• PubChem CID: 146403048
• Molecular Formula: C29H46N6O2
• Molecular Weight: 510.73 g/mol
• Exact Mass: 510.37
• IUPAC Name: [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
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H46N6O2/c1-4-7-20(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/h18-23,26,36H,4-17H2,1-3H3,(H,30,31,32)/t20-,22?,23?,26?/m0/s1
• InChIKey: WUHGCCVXBHUUSZ-AWEYFKCYSA-N
• XLogP: 4.70
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-(1-methylpiperidin-2-yl)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]-(1-methylpiperidin-2-yl)methanone (CID 146403048) is [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.

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]-(1-methylpiperidin-2-yl)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]-(1-methylpiperidin-2-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)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]-(1-methylpiperidin-2-yl)methanone?

The InChIKey is WUHGCCVXBHUUSZ-AWEYFKCYSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-4-7-20(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/h18-23,26,36H,4-17H2,1-3H3,(H,30,31,32)/t20-,22?,23?,26?/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]-(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]-(1-methylpiperidin-2-yl)methanone has a molecular weight of 510.73 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(1-methylpiperidin-2-yl)methanone is sourced from PubChem (CID 146403048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).