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

C24H27N7O4S — CID 154827176

About 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)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-yl)thiophene-3-carboxamide (PubChem CID 154827176) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 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-yl)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-yl)thiophene-3-carboxamide
• PubChem CID: 154827176
• Molecular Formula: C24H27N7O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCOCC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C24H27N7O4S/c1-30-12-17(11-25-30)31-6-2-19-21(31)23(35-18-5-9-34-13-18)29-24(27-19)28-20-10-15(14-36-20)22(32)26-16-3-7-33-8-4-16/h2,6,10-12,14,16,18H,3-5,7-9,13H2,1H3,(H,26,32)(H,27,28,29)/t18-/m1/s1
• InChIKey: SHDVHAWNSJIXHN-GOSISDBHSA-N
• XLogP: 3.04
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.04
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-yl)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-yl)thiophene-3-carboxamide (CID 154827176) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)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-yl)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-yl)thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCOCC5)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-yl)thiophene-3-carboxamide?

The InChIKey is SHDVHAWNSJIXHN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-30-12-17(11-25-30)31-6-2-19-21(31)23(35-18-5-9-34-13-18)29-24(27-19)28-20-10-15(14-36-20)22(32)26-16-3-7-33-8-4-16/h2,6,10-12,14,16,18H,3-5,7-9,13H2,1H3,(H,26,32)(H,27,28,29)/t18-/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-yl)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-yl)thiophene-3-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 3.04, 7 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-yl)thiophene-3-carboxamide is sourced from PubChem (CID 154827176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).