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

C26H32N8O3S — CID 154827170

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

N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 154827170) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 154827170
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: CN1CCC(CNC(=O)c2csc(Nc3nc(O[C@@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)c2)CC1
• InChI: InChI=1S/C26H32N8O3S/c1-32-7-3-17(4-8-32)12-27-24(35)18-11-22(38-16-18)30-26-29-21-5-9-34(19-13-28-33(2)14-19)23(21)25(31-26)37-20-6-10-36-15-20/h5,9,11,13-14,16-17,20H,3-4,6-8,10,12,15H2,1-2H3,(H,27,35)(H,29,30,31)/t20-/m1/s1
• InChIKey: RFDMCMRTSDFHOT-HXUWFJFHSA-N
• XLogP: 3.20
• TPSA: 111.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 154827170) is N-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is CN1CCC(CNC(=O)c2csc(Nc3nc(O[C@@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)c2)CC1.

What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-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 RFDMCMRTSDFHOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-32-7-3-17(4-8-32)12-27-24(35)18-11-22(38-16-18)30-26-29-21-5-9-34(19-13-28-33(2)14-19)23(21)25(31-26)37-20-6-10-36-15-20/h5,9,11,13-14,16-17,20H,3-4,6-8,10,12,15H2,1-2H3,(H,27,35)(H,29,30,31)/t20-/m1/s1.

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

N-[(1-methylpiperidin-4-yl)methyl]-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 536.66 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylpiperidin-4-yl)methyl]-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 154827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).