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

C22H27F3N8O2 — CID 118436059

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

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 118436059) has the molecular formula C22H27F3N8O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 118436059
• Molecular Formula: C22H27F3N8O2
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.22
• IUPAC Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)CC(F)(F)F)C1
• InChI: InChI=1S/C22H27F3N8O2/c1-21(3-5-32(13-21)16(34)10-22(23,24)25)33-4-2-15-17(14-11-27-19(26)28-12-14)29-20(30-18(15)33)31-6-8-35-9-7-31/h11-12H,2-10,13H2,1H3,(H2,26,27,28)/t21-/m0/s1
• InChIKey: RKMWUNMZCSCYPF-NRFANRHFSA-N
• XLogP: 1.66
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 118436059) is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)CC(F)(F)F)C1.

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

The InChIKey is RKMWUNMZCSCYPF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27F3N8O2/c1-21(3-5-32(13-21)16(34)10-22(23,24)25)33-4-2-15-17(14-11-27-19(26)28-12-14)29-20(30-18(15)33)31-6-8-35-9-7-31/h11-12H,2-10,13H2,1H3,(H2,26,27,28)/t21-/m0/s1.

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

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 492.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 118436059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).