2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H27N9O — CID 73054830

About 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 73054830) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 73054830
• Molecular Formula: C21H27N9O
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.23
• IUPAC Name: 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccn(C)c2cc1N1CCC(C)(O)CC1
• InChI: InChI=1S/C21H27N9O/c1-12(25-19-13(11-22)18(23)27-20(24)28-19)17-16(30-8-5-21(2,31)6-9-30)10-15-14(26-17)4-7-29(15)3/h4,7,10,12,31H,5-6,8-9H2,1-3H3,(H5,23,24,25,27,28)/t12-/m1/s1
• InChIKey: KEECHIHNFXMHJU-GFCCVEGCSA-N
• XLogP: 1.92
• TPSA: 154.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 73054830) is 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccn(C)c2cc1N1CCC(C)(O)CC1.

What is the InChIKey of 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KEECHIHNFXMHJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H27N9O/c1-12(25-19-13(11-22)18(23)27-20(24)28-19)17-16(30-8-5-21(2,31)6-9-30)10-15-14(26-17)4-7-29(15)3/h4,7,10,12,31H,5-6,8-9H2,1-3H3,(H5,23,24,25,27,28)/t12-/m1/s1.

What are the key properties of 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(1R)-1-[6-(4-hydroxy-4-methylpiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73054830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).