2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine

C31H37F2N7O5S2 — CID 122625473

IUPAC2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCOC1=C(N2CCC(CCN(C)C)CC2)N=C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N(c2cc(C)[nH]n2)C1
InChIInChI=1S/C31H37F2N7O5S2/c1-20-16-28(36-35-20)39-18-26(45-4)30(38-14-11-21(12-15-38)10-13-37(2)3)34-31(39)46-27-9-8-23(17-24(27)32)47(43,44)19-22-6-5-7-25(29(22)33)40(41)42/h5-9,16-17,21H,10-15,18-19H2,1-4H3,(H,35,36)
InChIKeyVEEXZNQWCMJPFD-UHFFFAOYSA-N
MW689.81 g/mol
LogP5.33
Rot. Bonds11

About 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine

2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine (PubChem CID 122625473) has the molecular formula C31H37F2N7O5S2 and a molecular weight of 689.81 g/mol. Its IUPAC name is 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine
PubChem CID122625473
Molecular FormulaC31H37F2N7O5S2
Molecular Weight689.81 g/mol
Exact Mass689.23
IUPAC Name2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCOC1=C(N2CCC(CCN(C)C)CC2)N=C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N(c2cc(C)[nH]n2)C1
InChIInChI=1S/C31H37F2N7O5S2/c1-20-16-28(36-35-20)39-18-26(45-4)30(38-14-11-21(12-15-38)10-13-37(2)3)34-31(39)46-27-9-8-23(17-24(27)32)47(43,44)19-22-6-5-7-25(29(22)33)40(41)42/h5-9,16-17,21H,10-15,18-19H2,1-4H3,(H,35,36)
InChIKeyVEEXZNQWCMJPFD-UHFFFAOYSA-N
XLogP5.33
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-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-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine (CID 122625473) is 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine is COC1=C(N2CCC(CCN(C)C)CC2)N=C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N(c2cc(C)[nH]n2)C1.
What is the InChIKey of 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The InChIKey is VEEXZNQWCMJPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O5S2/c1-20-16-28(36-35-20)39-18-26(45-4)30(38-14-11-21(12-15-38)10-13-37(2)3)34-31(39)46-27-9-8-23(17-24(27)32)47(43,44)19-22-6-5-7-25(29(22)33)40(41)42/h5-9,16-17,21H,10-15,18-19H2,1-4H3,(H,35,36).
What are the key properties of 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine?
2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine has a molecular weight of 689.81 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 122625473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).