N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C26H35N5O4S2 — CID 58293082

About N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293082) has the molecular formula C26H35N5O4S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 58293082
• Molecular Formula: C26H35N5O4S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](S(=O)(=O)CCc3ccccc3)C2)CC1
• InChI: InChI=1S/C26H35N5O4S2/c1-30(26-24-11-14-27-25(24)28-19-29-26)22-9-7-21(8-10-22)18-37(34,35)31-15-12-23(17-31)36(32,33)16-13-20-5-3-2-4-6-20/h2-6,11,14,19,21-23H,7-10,12-13,15-18H2,1H3,(H,27,28,29)/t21?,22?,23-/m0/s1
• InChIKey: AFKITYMZHOHFSU-VNXZQDSDSA-N
• XLogP: 3.01
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293082) is N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](S(=O)(=O)CCc3ccccc3)C2)CC1.

What is the InChIKey of N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is AFKITYMZHOHFSU-VNXZQDSDSA-N. The full InChI is InChI=1S/C26H35N5O4S2/c1-30(26-24-11-14-27-25(24)28-19-29-26)22-9-7-21(8-10-22)18-37(34,35)31-15-12-23(17-31)36(32,33)16-13-20-5-3-2-4-6-20/h2-6,11,14,19,21-23H,7-10,12-13,15-18H2,1H3,(H,27,28,29)/t21?,22?,23-/m0/s1.

What are the key properties of N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 545.73 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[4-[[(3S)-3-(2-phenylethylsulfonyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).