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

C31H39N9O6S2 — CID 134363135

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

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363135) has the molecular formula C31H39N9O6S2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363135
• Molecular Formula: C31H39N9O6S2
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.25
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(CS(=O)(=O)c2ccc(Sc3nc(Nc4cc(C)[nH]n4)c(OC)c(N4CCN(CCN(C)C)CC4)n3)cc2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H39N9O6S2/c1-21-19-26(36-35-21)32-29-28(46-5)30(39-17-15-38(16-18-39)14-13-37(2)3)34-31(33-29)47-23-9-11-24(12-10-23)48(43,44)20-22-7-6-8-25(40(41)42)27(22)45-4/h6-12,19H,13-18,20H2,1-5H3,(H2,32,33,34,35,36)
• InChIKey: GLPNJHJWTZNWMC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 171.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363135) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

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

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(CS(=O)(=O)c2ccc(Sc3nc(Nc4cc(C)[nH]n4)c(OC)c(N4CCN(CCN(C)C)CC4)n3)cc2)cccc1[N+](=O)[O-].

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

The InChIKey is GLPNJHJWTZNWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O6S2/c1-21-19-26(36-35-21)32-29-28(46-5)30(39-17-15-38(16-18-39)14-13-37(2)3)34-31(33-29)47-23-9-11-24(12-10-23)48(43,44)20-22-7-6-8-25(40(41)42)27(22)45-4/h6-12,19H,13-18,20H2,1-5H3,(H2,32,33,34,35,36).

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

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 697.84 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).