N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine

C23H32ClN7O5S — CID 155418499

About N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine

N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine (PubChem CID 155418499) has the molecular formula C23H32ClN7O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine
• PubChem CID: 155418499
• Molecular Formula: C23H32ClN7O5S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine
• SMILES: COCCOc1cccc(-c2nnc(NS[C@@H](C)C(OC)c3ncc(Cl)cn3)n2C(COC)COC)n1
• InChI: InChI=1S/C23H32ClN7O5S/c1-15(20(35-5)21-25-11-16(24)12-26-21)37-30-23-29-28-22(31(23)17(13-33-3)14-34-4)18-7-6-8-19(27-18)36-10-9-32-2/h6-8,11-12,15,17,20H,9-10,13-14H2,1-5H3,(H,29,30)/t15-,20?/m0/s1
• InChIKey: PVNPOLMJEBCHTH-OOJLDXBWSA-N
• XLogP: 3.48
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine?

The IUPAC name of N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine (CID 155418499) is N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine?

The canonical SMILES for N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine is COCCOc1cccc(-c2nnc(NS[C@@H](C)C(OC)c3ncc(Cl)cn3)n2C(COC)COC)n1.

What is the InChIKey of N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine?

The InChIKey is PVNPOLMJEBCHTH-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H32ClN7O5S/c1-15(20(35-5)21-25-11-16(24)12-26-21)37-30-23-29-28-22(31(23)17(13-33-3)14-34-4)18-7-6-8-19(27-18)36-10-9-32-2/h6-8,11-12,15,17,20H,9-10,13-14H2,1-5H3,(H,29,30)/t15-,20?/m0/s1.

What are the key properties of N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine?

N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine has a molecular weight of 554.07 g/mol, XLogP of 3.48, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(1,3-dimethoxypropan-2-yl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155418499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).