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

C24H30N10O2 — CID 118436327

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

[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 118436327) has the molecular formula C24H30N10O2 and a molecular weight of 490.57 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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
• PubChem CID: 118436327
• Molecular Formula: C24H30N10O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.26
• IUPAC Name: [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
• SMILES: Cn1ccc(C(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)n1
• InChI: InChI=1S/C24H30N10O2/c1-24(5-8-33(15-24)21(35)18-4-6-31(2)30-18)34-7-3-17-19(16-13-26-22(25)27-14-16)28-23(29-20(17)34)32-9-11-36-12-10-32/h4,6,13-14H,3,5,7-12,15H2,1-2H3,(H2,25,26,27)/t24-/m0/s1
• InChIKey: QAAIJJGWIRSNIR-DEOSSOPVSA-N
• XLogP: 0.75
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?

The IUPAC name of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 118436327) is [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?

The canonical SMILES for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)n1.

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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?

The InChIKey is QAAIJJGWIRSNIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N10O2/c1-24(5-8-33(15-24)21(35)18-4-6-31(2)30-18)34-7-3-17-19(16-13-26-22(25)27-14-16)28-23(29-20(17)34)32-9-11-36-12-10-32/h4,6,13-14H,3,5,7-12,15H2,1-2H3,(H2,25,26,27)/t24-/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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?

[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 490.57 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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]-3-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 118436327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).