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

C25H29N7O4S — CID 154827169

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

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide (PubChem CID 154827169) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 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-(oxan-4-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-(oxan-4-ylmethyl)thiophene-3-carboxamide
• PubChem CID: 154827169
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCC5CCOCC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C25H29N7O4S/c1-31-13-18(12-27-31)32-6-2-20-22(32)24(36-19-5-9-35-14-19)30-25(28-20)29-21-10-17(15-37-21)23(33)26-11-16-3-7-34-8-4-16/h2,6,10,12-13,15-16,19H,3-5,7-9,11,14H2,1H3,(H,26,33)(H,28,29,30)/t19-/m1/s1
• InChIKey: GSVJWAOJLRDCSC-LJQANCHMSA-N
• XLogP: 3.28
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.28
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-(oxan-4-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-(oxan-4-ylmethyl)thiophene-3-carboxamide (CID 154827169) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-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-(oxan-4-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-(oxan-4-ylmethyl)thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCC5CCOCC5)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-(oxan-4-ylmethyl)thiophene-3-carboxamide?

The InChIKey is GSVJWAOJLRDCSC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-31-13-18(12-27-31)32-6-2-20-22(32)24(36-19-5-9-35-14-19)30-25(28-20)29-21-10-17(15-37-21)23(33)26-11-16-3-7-34-8-4-16/h2,6,10,12-13,15-16,19H,3-5,7-9,11,14H2,1H3,(H,26,33)(H,28,29,30)/t19-/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-(oxan-4-ylmethyl)thiophene-3-carboxamide?

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.28, 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-(oxan-4-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 154827169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).