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

IUPAC6-[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
SMILESCOc1c(CS(=O)(=O)c2ccc(Sc3nc(Nc4cc(C)[nH]n4)c(OC)c(N4CCN(CCN(C)C)CC4)n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=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)
InChIKeyGLPNJHJWTZNWMC-UHFFFAOYSA-N
MW697.84 g/mol
LogP3.99
Rot. Bonds14

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 Name6-[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 CID134363135
Molecular FormulaC31H39N9O6S2
Molecular Weight697.84 g/mol
Exact Mass697.25
IUPAC Name6-[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
SMILESCOc1c(CS(=O)(=O)c2ccc(Sc3nc(Nc4cc(C)[nH]n4)c(OC)c(N4CCN(CCN(C)C)CC4)n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=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)
InChIKeyGLPNJHJWTZNWMC-UHFFFAOYSA-N
XLogP3.99
TPSA171.95 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).