6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine

C23H31N9O3S — CID 122635304

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine (PubChem CID 122635304) has the molecular formula C23H31N9O3S and a molecular weight of 513.63 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
• PubChem CID: 122635304
• Molecular Formula: C23H31N9O3S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.23
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc([N+](=O)[O-])cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C23H31N9O3S/c1-16-15-19(28-27-16)24-21-20(35-4)22(31-13-11-30(12-14-31)10-9-29(2)3)26-23(25-21)36-18-7-5-17(6-8-18)32(33)34/h5-8,15H,9-14H2,1-4H3,(H2,24,25,26,27,28)
• InChIKey: LPHHLDXCKBWWKM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine (CID 122635304) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc([N+](=O)[O-])cc2)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine?

The InChIKey is LPHHLDXCKBWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O3S/c1-16-15-19(28-27-16)24-21-20(35-4)22(31-13-11-30(12-14-31)10-9-29(2)3)26-23(25-21)36-18-7-5-17(6-8-18)32(33)34/h5-8,15H,9-14H2,1-4H3,(H2,24,25,26,27,28).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine?

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine has a molecular weight of 513.63 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 122635304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).