5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine

C19H17ClN6O3S — CID 155176630

About 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 155176630) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 155176630
• Molecular Formula: C19H17ClN6O3S
• Molecular Weight: 444.90 g/mol
• Exact Mass: 444.08
• IUPAC Name: 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H17ClN6O3S/c1-11-16(12-3-5-13(6-4-12)26(27)28)25(2)24-18(11)29-8-7-21-17-15-14(20)9-30-19(15)23-10-22-17/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)
• InChIKey: YBMZVUYYLBGMID-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.90
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine (CID 155176630) is 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine is Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is YBMZVUYYLBGMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-11-16(12-3-5-13(6-4-12)26(27)28)25(2)24-18(11)29-8-7-21-17-15-14(20)9-30-19(15)23-10-22-17/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23).

What are the key properties of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?

5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 444.90 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155176630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).