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

C25H29N7O3S — CID 154827173

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

N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 154827173) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-cyclohexyl-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-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 154827173
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-cyclohexyl-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)NC5CCCCC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C25H29N7O3S/c1-31-13-18(12-26-31)32-9-7-20-22(32)24(35-19-8-10-34-14-19)30-25(28-20)29-21-11-16(15-36-21)23(33)27-17-5-3-2-4-6-17/h7,9,11-13,15,17,19H,2-6,8,10,14H2,1H3,(H,27,33)(H,28,29,30)/t19-/m1/s1
• InChIKey: WKHIINNSLASQSX-LJQANCHMSA-N
• XLogP: 4.19
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-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-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 154827173) is N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)NC5CCCCC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1.

What is the InChIKey of N-cyclohexyl-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 WKHIINNSLASQSX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-31-13-18(12-26-31)32-9-7-20-22(32)24(35-19-8-10-34-14-19)30-25(28-20)29-21-11-16(15-36-21)23(33)27-17-5-3-2-4-6-17/h7,9,11-13,15,17,19H,2-6,8,10,14H2,1H3,(H,27,33)(H,28,29,30)/t19-/m1/s1.

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

N-cyclohexyl-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 507.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-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 154827173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).