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

C22H27N9O2 — CID 118436067

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

3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 118436067) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118436067
• Molecular Formula: C22H27N9O2
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.23
• IUPAC Name: 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)CC#N)C1
• InChI: InChI=1S/C22H27N9O2/c1-22(4-7-30(14-22)17(32)2-5-23)31-6-3-16-18(15-12-25-20(24)26-13-15)27-21(28-19(16)31)29-8-10-33-11-9-29/h12-13H,2-4,6-11,14H2,1H3,(H2,24,25,26)/t22-/m1/s1
• InChIKey: ARBSKQIYVMKMRK-JOCHJYFZSA-N
• XLogP: 0.62
• TPSA: 137.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile (CID 118436067) is 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile.

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

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

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

The InChIKey is ARBSKQIYVMKMRK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-22(4-7-30(14-22)17(32)2-5-23)31-6-3-16-18(15-12-25-20(24)26-13-15)27-21(28-19(16)31)29-8-10-33-11-9-29/h12-13H,2-4,6-11,14H2,1H3,(H2,24,25,26)/t22-/m1/s1.

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

3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 449.52 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118436067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).