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

C22H17ClF2N6O5S2 — CID 134370140

IUPAC6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Cl)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1Nc1cc(C)[nH]n1
InChIInChI=1S/C22H17ClF2N6O5S2/c1-11-8-17(30-29-11)26-21-19(36-2)20(23)27-22(28-21)37-16-7-6-13(9-14(16)24)38(34,35)10-12-4-3-5-15(18(12)25)31(32)33/h3-9H,10H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyDHWHKSSRUGRNCY-UHFFFAOYSA-N
MW583.00 g/mol
LogP5.23
Rot. Bonds9

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

6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134370140) has the molecular formula C22H17ClF2N6O5S2 and a molecular weight of 583.00 g/mol. Its IUPAC name is 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID134370140
Molecular FormulaC22H17ClF2N6O5S2
Molecular Weight583.00 g/mol
Exact Mass582.04
IUPAC Name6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Cl)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1Nc1cc(C)[nH]n1
InChIInChI=1S/C22H17ClF2N6O5S2/c1-11-8-17(30-29-11)26-21-19(36-2)20(23)27-22(28-21)37-16-7-6-13(9-14(16)24)38(34,35)10-12-4-3-5-15(18(12)25)31(32)33/h3-9H,10H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyDHWHKSSRUGRNCY-UHFFFAOYSA-N
XLogP5.23
TPSA153.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134370140) is 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Cl)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1Nc1cc(C)[nH]n1.
What is the InChIKey of 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is DHWHKSSRUGRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O5S2/c1-11-8-17(30-29-11)26-21-19(36-2)20(23)27-22(28-21)37-16-7-6-13(9-14(16)24)38(34,35)10-12-4-3-5-15(18(12)25)31(32)33/h3-9H,10H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 583.00 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134370140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).