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

C22H24N6O3S — CID 147305930

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

N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 147305930) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 147305930
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
• SMILES: CCNC(=O)c1cc(Cc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
• InChI: InChI=1S/C22H24N6O3S/c1-3-23-21(29)18-8-14(13-32-18)9-19-25-17-4-6-28(15-10-24-27(2)11-15)20(17)22(26-19)31-16-5-7-30-12-16/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t16-/m1/s1
• InChIKey: CWZYCDQVHIGQMU-MRXNPFEDSA-N
• XLogP: 2.72
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (CID 147305930) is N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is CCNC(=O)c1cc(Cc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.

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

The InChIKey is CWZYCDQVHIGQMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-3-23-21(29)18-8-14(13-32-18)9-19-25-17-4-6-28(15-10-24-27(2)11-15)20(17)22(26-19)31-16-5-7-30-12-16/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t16-/m1/s1.

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

N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 147305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).