2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

C31H39F3N8O3S2 — CID 122635251

IUPAC2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C31H39F3N8O3S2/c1-6-14-42(16-13-35-12-15-41(3)4)30-28(45-5)29(36-26-17-20(2)39-40-26)37-31(38-30)46-25-11-10-22(18-24(25)33)47(43,44)19-21-8-7-9-23(32)27(21)34/h7-11,17-18,35H,6,12-16,19H2,1-5H3,(H2,36,37,38,39,40)
InChIKeyXKUALAKVNBQDPF-UHFFFAOYSA-N
MW692.83 g/mol
LogP5.17
Rot. Bonds17

About 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (PubChem CID 122635251) has the molecular formula C31H39F3N8O3S2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
PubChem CID122635251
Molecular FormulaC31H39F3N8O3S2
Molecular Weight692.83 g/mol
Exact Mass692.25
IUPAC Name2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C31H39F3N8O3S2/c1-6-14-42(16-13-35-12-15-41(3)4)30-28(45-5)29(36-26-17-20(2)39-40-26)37-31(38-30)46-25-11-10-22(18-24(25)33)47(43,44)19-21-8-7-9-23(32)27(21)34/h7-11,17-18,35H,6,12-16,19H2,1-5H3,(H2,36,37,38,39,40)
InChIKeyXKUALAKVNBQDPF-UHFFFAOYSA-N
XLogP5.17
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine 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 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (CID 122635251) is 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is CCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is XKUALAKVNBQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O3S2/c1-6-14-42(16-13-35-12-15-41(3)4)30-28(45-5)29(36-26-17-20(2)39-40-26)37-31(38-30)46-25-11-10-22(18-24(25)33)47(43,44)19-21-8-7-9-23(32)27(21)34/h7-11,17-18,35H,6,12-16,19H2,1-5H3,(H2,36,37,38,39,40).
What are the key properties of 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 692.83 g/mol, XLogP of 5.17, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 122635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).