2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

C30H38FN7O3S2 — CID 122625345

IUPAC2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOC1=C(N2CCN(CCN(C)C)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)N=C1
InChIInChI=1S/C30H38FN7O3S2/c1-22-19-28(34-33-22)38-29(37-17-15-36(16-18-37)14-13-35(2)3)27(41-4)20-32-30(38)42-25-9-11-26(12-10-25)43(39,40)21-23-5-7-24(31)8-6-23/h5-12,19-20,30H,13-18,21H2,1-4H3,(H,33,34)
InChIKeyUMGNOGIUARFQGT-UHFFFAOYSA-N
MW627.81 g/mol
LogP3.79
Rot. Bonds11

About 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 122625345) has the molecular formula C30H38FN7O3S2 and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID122625345
Molecular FormulaC30H38FN7O3S2
Molecular Weight627.81 g/mol
Exact Mass627.25
IUPAC Name2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOC1=C(N2CCN(CCN(C)C)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)N=C1
InChIInChI=1S/C30H38FN7O3S2/c1-22-19-28(34-33-22)38-29(37-17-15-36(16-18-37)14-13-35(2)3)27(41-4)20-32-30(38)42-25-9-11-26(12-10-25)43(39,40)21-23-5-7-24(31)8-6-23/h5-12,19-20,30H,13-18,21H2,1-4H3,(H,33,34)
InChIKeyUMGNOGIUARFQGT-UHFFFAOYSA-N
XLogP3.79
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine 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-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 122625345) is 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is COC1=C(N2CCN(CCN(C)C)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)N=C1.
What is the InChIKey of 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is UMGNOGIUARFQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O3S2/c1-22-19-28(34-33-22)38-29(37-17-15-36(16-18-37)14-13-35(2)3)27(41-4)20-32-30(38)42-25-9-11-26(12-10-25)43(39,40)21-23-5-7-24(31)8-6-23/h5-12,19-20,30H,13-18,21H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 627.81 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 122625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).