4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H27N9O2 — CID 166634785

About 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 166634785) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 166634785
• Molecular Formula: C21H27N9O2
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.23
• IUPAC Name: 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: Cc1nn(CC2(O)COC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
• InChI: InChI=1S/C21H27N9O2/c1-12-5-4-6-30(12)19-14(7-22)16-17(23)25-20(26-18(16)28(19)3)24-15-8-29(27-13(15)2)9-21(31)10-32-11-21/h8,12,31H,4-6,9-11H2,1-3H3,(H3,23,24,25,26)/t12-/m1/s1
• InChIKey: LSJPGDQCAAANFG-GFCCVEGCSA-N
• XLogP: 1.42
• TPSA: 143.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 166634785) is 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1nn(CC2(O)COC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1.

What is the InChIKey of 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is LSJPGDQCAAANFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-12-5-4-6-30(12)19-14(7-22)16-17(23)25-20(26-18(16)28(19)3)24-15-8-29(27-13(15)2)9-21(31)10-32-11-21/h8,12,31H,4-6,9-11H2,1-3H3,(H3,23,24,25,26)/t12-/m1/s1.

What are the key properties of 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 437.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166634785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).