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

C27H27F2N7O5S2 — CID 164663632

IUPAC2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)cc2F)nc1N1CCCCC1
InChIInChI=1S/C27H27F2N7O5S2/c1-16-12-23(34-33-16)30-25-24(41-2)26(35-10-4-3-5-11-35)32-27(31-25)42-22-9-7-18(14-20(22)29)43(39,40)15-17-6-8-21(36(37)38)19(28)13-17/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGWPQESHBYSUDCK-UHFFFAOYSA-N
MW631.69 g/mol
LogP5.56
Rot. Bonds10

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

2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 164663632) has the molecular formula C27H27F2N7O5S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID164663632
Molecular FormulaC27H27F2N7O5S2
Molecular Weight631.69 g/mol
Exact Mass631.15
IUPAC Name2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)cc2F)nc1N1CCCCC1
InChIInChI=1S/C27H27F2N7O5S2/c1-16-12-23(34-33-16)30-25-24(41-2)26(35-10-4-3-5-11-35)32-27(31-25)42-22-9-7-18(14-20(22)29)43(39,40)15-17-6-8-21(36(37)38)19(28)13-17/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGWPQESHBYSUDCK-UHFFFAOYSA-N
XLogP5.56
TPSA156.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (CID 164663632) is 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)cc2F)nc1N1CCCCC1.
What is the InChIKey of 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is GWPQESHBYSUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O5S2/c1-16-12-23(34-33-16)30-25-24(41-2)26(35-10-4-3-5-11-35)32-27(31-25)42-22-9-7-18(14-20(22)29)43(39,40)15-17-6-8-21(36(37)38)19(28)13-17/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?
2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 631.69 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 164663632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).