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

C26H30N6O3S — CID 148605186

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

N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 148605186) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
• PubChem CID: 148605186
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NC5CCCCC5)cs4)nc(O[C@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C26H30N6O3S/c1-31-14-19(13-27-31)32-9-7-22-24(32)26(35-20-8-10-34-15-20)30-23(29-22)12-21-11-17(16-36-21)25(33)28-18-5-3-2-4-6-18/h7,9,11,13-14,16,18,20H,2-6,8,10,12,15H2,1H3,(H,28,33)/t20-/m0/s1
• InChIKey: NDGPGDYLSLBDST-FQEVSTJZSA-N
• XLogP: 4.04
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (CID 148605186) is N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.

What is the SMILES notation for N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?

The canonical SMILES for N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Cc4cc(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-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?

The InChIKey is NDGPGDYLSLBDST-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-31-14-19(13-27-31)32-9-7-22-24(32)26(35-20-8-10-34-15-20)30-23(29-22)12-21-11-17(16-36-21)25(33)28-18-5-3-2-4-6-18/h7,9,11,13-14,16,18,20H,2-6,8,10,12,15H2,1H3,(H,28,33)/t20-/m0/s1.

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

N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 148605186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).