N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide

C20H23N7O3S2 — CID 154827158

About N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide

N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide (PubChem CID 154827158) has the molecular formula C20H23N7O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide
• PubChem CID: 154827158
• Molecular Formula: C20H23N7O3S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide
• SMILES: CCNC(=O)C1C=C(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)SS1
• InChI: InChI=1S/C20H23N7O3S2/c1-3-21-18(28)15-8-16(32-31-15)24-20-23-14-4-6-27(12-9-22-26(2)10-12)17(14)19(25-20)30-13-5-7-29-11-13/h4,6,8-10,13,15H,3,5,7,11H2,1-2H3,(H,21,28)(H,23,24,25)/t13-,15?/m0/s1
• InChIKey: XWPIJSBNEZXMDW-CFMCSPIPSA-N
• XLogP: 2.47
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide?

The IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide (CID 154827158) is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide.

What is the SMILES notation for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide?

The canonical SMILES for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide is CCNC(=O)C1C=C(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)SS1.

What is the InChIKey of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide?

The InChIKey is XWPIJSBNEZXMDW-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H23N7O3S2/c1-3-21-18(28)15-8-16(32-31-15)24-20-23-14-4-6-27(12-9-22-26(2)10-12)17(14)19(25-20)30-13-5-7-29-11-13/h4,6,8-10,13,15H,3,5,7,11H2,1-2H3,(H,21,28)(H,23,24,25)/t13-,15?/m0/s1.

What are the key properties of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide?

N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-dithiole-3-carboxamide is sourced from PubChem (CID 154827158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).