N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide

C19H20N8O3S — CID 154827190

About N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide

N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide (PubChem CID 154827190) has the molecular formula C19H20N8O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide
• PubChem CID: 154827190
• Molecular Formula: C19H20N8O3S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.14
• IUPAC Name: N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide
• SMILES: CNC(=O)c1cc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/C19H20N8O3S/c1-20-17(28)14-7-15(31-25-14)23-19-22-13-3-5-27(11-8-21-26(2)9-11)16(13)18(24-19)30-12-4-6-29-10-12/h3,5,7-9,12H,4,6,10H2,1-2H3,(H,20,28)(H,22,23,24)/t12-/m1/s1
• InChIKey: QVKRFVXRAYJKPZ-GFCCVEGCSA-N
• XLogP: 1.88
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide?

The IUPAC name of N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide (CID 154827190) is N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide.

What is the SMILES notation for N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide?

The canonical SMILES for N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide is CNC(=O)c1cc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

What is the InChIKey of N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide?

The InChIKey is QVKRFVXRAYJKPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N8O3S/c1-20-17(28)14-7-15(31-25-14)23-19-22-13-3-5-27(11-8-21-26(2)9-11)16(13)18(24-19)30-12-4-6-29-10-12/h3,5,7-9,12H,4,6,10H2,1-2H3,(H,20,28)(H,22,23,24)/t12-/m1/s1.

What are the key properties of N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide?

N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 154827190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).