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

C29H37F2N5O2 — CID 146402969

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

(3,5-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146402969) has the molecular formula C29H37F2N5O2 and a molecular weight of 525.64 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[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-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 146402969
• Molecular Formula: C29H37F2N5O2
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.29
• IUPAC Name: (3,5-difluorophenyl)-[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(F)cc(F)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H37F2N5O2/c1-3-4-18(2)33-29-32-16-25-26(17-36(27(25)34-29)23-5-7-24(37)8-6-23)19-9-11-35(12-10-19)28(38)20-13-21(30)15-22(31)14-20/h13-19,23-24,37H,3-12H2,1-2H3,(H,32,33,34)/t18-,23?,24?/m0/s1
• InChIKey: CFGDBDCIYYTKFK-BIOCXDLKSA-N
• XLogP: 5.81
• 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	525.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[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-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146402969) is (3,5-difluorophenyl)-[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-difluorophenyl)-[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-difluorophenyl)-[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(F)cc(F)c4)CC3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is CFGDBDCIYYTKFK-BIOCXDLKSA-N. The full InChI is InChI=1S/C29H37F2N5O2/c1-3-4-18(2)33-29-32-16-25-26(17-36(27(25)34-29)23-5-7-24(37)8-6-23)19-9-11-35(12-10-19)28(38)20-13-21(30)15-22(31)14-20/h13-19,23-24,37H,3-12H2,1-2H3,(H,32,33,34)/t18-,23?,24?/m0/s1.

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

(3,5-difluorophenyl)-[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 525.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluorophenyl)-[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 146402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).