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

C22H23N7O3S — CID 154827172

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

N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 154827172) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 154827172
• Molecular Formula: C22H23N7O3S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.16
• IUPAC Name: N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C22H23N7O3S/c1-28-10-15(9-23-28)29-6-4-17-19(29)21(32-16-5-7-31-11-16)27-22(25-17)26-18-8-13(12-33-18)20(30)24-14-2-3-14/h4,6,8-10,12,14,16H,2-3,5,7,11H2,1H3,(H,24,30)(H,25,26,27)/t16-/m1/s1
• InChIKey: WMVGPOKWJGCUQV-MRXNPFEDSA-N
• XLogP: 3.02
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 154827172) is N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

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

The canonical SMILES for N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1.

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

The InChIKey is WMVGPOKWJGCUQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-28-10-15(9-23-28)29-6-4-17-19(29)21(32-16-5-7-31-11-16)27-22(25-17)26-18-8-13(12-33-18)20(30)24-14-2-3-14/h4,6,8-10,12,14,16H,2-3,5,7,11H2,1H3,(H,24,30)(H,25,26,27)/t16-/m1/s1.

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

N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 154827172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).