2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C20H25N7O3 — CID 166513370

About 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513370) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513370
• Molecular Formula: C20H25N7O3
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.20
• IUPAC Name: 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: C[C@H]1COC[C@@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OCC(C)(C)O)nc21
• InChI: InChI=1S/C20H25N7O3/c1-12-9-29-10-16(12)27-14(6-21)5-13-7-22-19(24-17(13)27)23-15-8-26(4)25-18(15)30-11-20(2,3)28/h5,7-8,12,16,28H,9-11H2,1-4H3,(H,22,23,24)/t12-,16-/m0/s1
• InChIKey: MEPVPMXYWPXOJD-LRDDRELGSA-N
• XLogP: 2.14
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513370) is 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is C[C@H]1COC[C@@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OCC(C)(C)O)nc21.

What is the InChIKey of 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is MEPVPMXYWPXOJD-LRDDRELGSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-12-9-29-10-16(12)27-14(6-21)5-13-7-22-19(24-17(13)27)23-15-8-26(4)25-18(15)30-11-20(2,3)28/h5,7-8,12,16,28H,9-11H2,1-4H3,(H,22,23,24)/t12-,16-/m0/s1.

What are the key properties of 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).