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

C21H28F2N8O — CID 118436083

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

5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436083) has the molecular formula C21H28F2N8O and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-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-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 118436083
• Molecular Formula: C21H28F2N8O
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.24
• IUPAC Name: 5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(CC(F)F)C1
• InChI: InChI=1S/C21H28F2N8O/c1-21(3-5-29(13-21)12-16(22)23)31-4-2-15-17(14-10-25-19(24)26-11-14)27-20(28-18(15)31)30-6-8-32-9-7-30/h10-11,16H,2-9,12-13H2,1H3,(H2,24,25,26)/t21-/m0/s1
• InChIKey: JMUBFNOSPGLSHG-NRFANRHFSA-N
• XLogP: 1.44
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-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-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436083) is 5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-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-(2,2-difluoroethyl)-3-methylpyrrolidin-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-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(CC(F)F)C1.

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

The InChIKey is JMUBFNOSPGLSHG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28F2N8O/c1-21(3-5-29(13-21)12-16(22)23)31-4-2-15-17(14-10-25-19(24)26-11-14)27-20(28-18(15)31)30-6-8-32-9-7-30/h10-11,16H,2-9,12-13H2,1H3,(H2,24,25,26)/t21-/m0/s1.

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

5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 446.51 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118436083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).