(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide

C21H30N10O — CID 118436142

About (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 118436142) has the molecular formula C21H30N10O and a molecular weight of 438.54 g/mol. Its IUPAC name is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
• PubChem CID: 118436142
• Molecular Formula: C21H30N10O
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.26
• IUPAC Name: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
• SMILES: C/N=C(\N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
• InChI: InChI=1S/C21H30N10O/c1-21(4-6-30(13-21)19(23)24-2)31-5-3-15-16(14-11-25-18(22)26-12-14)27-20(28-17(15)31)29-7-9-32-10-8-29/h11-12H,3-10,13H2,1-2H3,(H2,23,24)(H2,22,25,26)/t21-/m0/s1
• InChIKey: PNYVEYBGNYSHSH-NRFANRHFSA-N
• XLogP: 0.12
• TPSA: 134.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?

The IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide (CID 118436142) is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide.

What is the SMILES notation for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?

The canonical SMILES for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide is C/N=C(\N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.

What is the InChIKey of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?

The InChIKey is PNYVEYBGNYSHSH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N10O/c1-21(4-6-30(13-21)19(23)24-2)31-5-3-15-16(14-11-25-18(22)26-12-14)27-20(28-17(15)31)29-7-9-32-10-8-29/h11-12H,3-10,13H2,1-2H3,(H2,23,24)(H2,22,25,26)/t21-/m0/s1.

What are the key properties of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 438.54 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 118436142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).