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

C21H25N7O4 — CID 166513211

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

2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513211) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-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-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513211
• Molecular Formula: C21H25N7O4
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.20
• IUPAC Name: 2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CO[C@@H]1COC[C@H]1Oc1nn(C)cc1Nc1ncc2cc(C#N)n([C@H]3COC[C@@H]3C)c2n1
• InChI: InChI=1S/C21H25N7O4/c1-12-8-30-9-16(12)28-14(5-22)4-13-6-23-21(25-19(13)28)24-15-7-27(2)26-20(15)32-18-11-31-10-17(18)29-3/h4,6-7,12,16-18H,8-11H2,1-3H3,(H,23,24,25)/t12-,16-,17+,18+/m0/s1
• InChIKey: FCANWDPSZZRKOR-DUOKCRBOSA-N
• XLogP: 1.78
• TPSA: 121.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-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-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513211) is 2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-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-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-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-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CO[C@@H]1COC[C@H]1Oc1nn(C)cc1Nc1ncc2cc(C#N)n([C@H]3COC[C@@H]3C)c2n1.

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

The InChIKey is FCANWDPSZZRKOR-DUOKCRBOSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-12-8-30-9-16(12)28-14(5-22)4-13-6-23-21(25-19(13)28)24-15-7-27(2)26-20(15)32-18-11-31-10-17(18)29-3/h4,6-7,12,16-18H,8-11H2,1-3H3,(H,23,24,25)/t12-,16-,17+,18+/m0/s1.

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

2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).