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

C24H23N7O3S2 — CID 154827171

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

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide (PubChem CID 154827171) has the molecular formula C24H23N7O3S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide
• PubChem CID: 154827171
• Molecular Formula: C24H23N7O3S2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.13
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCc5cccs5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C24H23N7O3S2/c1-30-12-16(10-26-30)31-6-4-19-21(31)23(34-17-5-7-33-13-17)29-24(27-19)28-20-9-15(14-36-20)22(32)25-11-18-3-2-8-35-18/h2-4,6,8-10,12,14,17H,5,7,11,13H2,1H3,(H,25,32)(H,27,28,29)/t17-/m1/s1
• InChIKey: ZILHFOOWBZDZIU-QGZVFWFLSA-N
• XLogP: 4.12
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide (CID 154827171) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide.

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

The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCc5cccs5)cs4)nc(O[C@@H]4CCOC4)c32)cn1.

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

The InChIKey is ZILHFOOWBZDZIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N7O3S2/c1-30-12-16(10-26-30)31-6-4-19-21(31)23(34-17-5-7-33-13-17)29-24(27-19)28-20-9-15(14-36-20)22(32)25-11-18-3-2-8-35-18/h2-4,6,8-10,12,14,17H,5,7,11,13H2,1H3,(H,25,32)(H,27,28,29)/t17-/m1/s1.

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

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 154827171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).