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

C24H30FN5O2S — CID 58293083

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

N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293083) has the molecular formula C24H30FN5O2S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 58293083
• Molecular Formula: C24H30FN5O2S
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.21
• IUPAC Name: N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](c3ccccc3F)C2)CC1
• InChI: InChI=1S/C24H30FN5O2S/c1-29(24-21-10-12-26-23(21)27-16-28-24)19-8-6-17(7-9-19)15-33(31,32)30-13-11-18(14-30)20-4-2-3-5-22(20)25/h2-5,10,12,16-19H,6-9,11,13-15H2,1H3,(H,26,27,28)/t17?,18-,19?/m0/s1
• InChIKey: PXSRHQNJVQXDAH-XBMUEBEBSA-N
• XLogP: 3.91
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293083) is N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@H](c3ccccc3F)C2)CC1.

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

The InChIKey is PXSRHQNJVQXDAH-XBMUEBEBSA-N. The full InChI is InChI=1S/C24H30FN5O2S/c1-29(24-21-10-12-26-23(21)27-16-28-24)19-8-6-17(7-9-19)15-33(31,32)30-13-11-18(14-30)20-4-2-3-5-22(20)25/h2-5,10,12,16-19H,6-9,11,13-15H2,1H3,(H,26,27,28)/t17?,18-,19?/m0/s1.

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

N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 471.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).