4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H26N8O2 — CID 155511845

About 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155511845) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 155511845
• Molecular Formula: C21H26N8O2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.22
• IUPAC Name: 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: Cc1nc(N2CCOCC2)ccc1Nc1nc(NC(C)(C)CO)c2c(C#N)c[nH]c2n1
• InChI: InChI=1S/C21H26N8O2/c1-13-15(4-5-16(24-13)29-6-8-31-9-7-29)25-20-26-18-17(14(10-22)11-23-18)19(27-20)28-21(2,3)12-30/h4-5,11,30H,6-9,12H2,1-3H3,(H3,23,25,26,27,28)
• InChIKey: JCVATYGNKPJBLI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 135.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155511845) is 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1nc(N2CCOCC2)ccc1Nc1nc(NC(C)(C)CO)c2c(C#N)c[nH]c2n1.

What is the InChIKey of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is JCVATYGNKPJBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-13-15(4-5-16(24-13)29-6-8-31-9-7-29)25-20-26-18-17(14(10-22)11-23-18)19(27-20)28-21(2,3)12-30/h4-5,11,30H,6-9,12H2,1-3H3,(H3,23,25,26,27,28).

What are the key properties of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155511845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).