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

C23H28N10O2 — CID 118436317

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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-yl)methanone (PubChem CID 118436317) has the molecular formula C23H28N10O2 and a molecular weight of 476.55 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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-yl)methanone
• PubChem CID: 118436317
• Molecular Formula: C23H28N10O2
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.24
• 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]-(1H-pyrazol-4-yl)methanone
• SMILES: C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)c2cn[nH]c2)C1
• InChI: InChI=1S/C23H28N10O2/c1-23(3-5-32(14-23)20(34)16-12-27-28-13-16)33-4-2-17-18(15-10-25-21(24)26-11-15)29-22(30-19(17)33)31-6-8-35-9-7-31/h10-13H,2-9,14H2,1H3,(H,27,28)(H2,24,25,26)/t23-/m0/s1
• InChIKey: VSNRANJMKOQOPK-QHCPKHFHSA-N
• XLogP: 0.74
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-yl)methanone (CID 118436317) 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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-yl)methanone is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)c2cn[nH]c2)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]-3-methylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?

The InChIKey is VSNRANJMKOQOPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N10O2/c1-23(3-5-32(14-23)20(34)16-12-27-28-13-16)33-4-2-17-18(15-10-25-21(24)26-11-15)29-22(30-19(17)33)31-6-8-35-9-7-31/h10-13H,2-9,14H2,1H3,(H,27,28)(H2,24,25,26)/t23-/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]-(1H-pyrazol-4-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]-(1H-pyrazol-4-yl)methanone has a molecular weight of 476.55 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 118436317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).