5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H30N8O3S — CID 158462625

About 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 158462625) has the molecular formula C21H30N8O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 158462625
• Molecular Formula: C21H30N8O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.22
• IUPAC Name: 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CCS(=O)(=O)N1CCC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
• InChI: InChI=1S/C21H30N8O3S/c1-2-33(30,31)28-6-3-4-16(14-28)29-7-5-17-18(15-12-23-20(22)24-13-15)25-21(26-19(17)29)27-8-10-32-11-9-27/h12-13,16H,2-11,14H2,1H3,(H2,22,23,24)/t16-/m0/s1
• InChIKey: HFJDPOWESKAUPT-INIZCTEOSA-N
• XLogP: 0.53
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 158462625) is 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is CCS(=O)(=O)N1CCC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.

What is the InChIKey of 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is HFJDPOWESKAUPT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N8O3S/c1-2-33(30,31)28-6-3-4-16(14-28)29-7-5-17-18(15-12-23-20(22)24-13-15)25-21(26-19(17)29)27-8-10-32-11-9-27/h12-13,16H,2-11,14H2,1H3,(H2,22,23,24)/t16-/m0/s1.

What are the key properties of 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 474.59 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158462625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).