6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C31H35F3N8O5S2 — CID 134363302

IUPAC6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CCN(C)C)CC1
InChIInChI=1S/C31H35F3N8O5S2/c1-18-16-25(39-38-18)35-29-27(47-4)30(41-14-11-19(12-15-41)10-13-40(2)3)37-31(36-29)48-24-9-8-20(17-22(24)32)49(45,46)28(34)21-6-5-7-23(26(21)33)42(43)44/h5-9,16-17,19,28H,10-15H2,1-4H3,(H2,35,36,37,38,39)
InChIKeyYOYNIBXDAQRXHK-UHFFFAOYSA-N
MW720.80 g/mol
LogP6.21
Rot. Bonds13

About 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363302) has the molecular formula C31H35F3N8O5S2 and a molecular weight of 720.80 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID134363302
Molecular FormulaC31H35F3N8O5S2
Molecular Weight720.80 g/mol
Exact Mass720.21
IUPAC Name6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CCN(C)C)CC1
InChIInChI=1S/C31H35F3N8O5S2/c1-18-16-25(39-38-18)35-29-27(47-4)30(41-14-11-19(12-15-41)10-13-40(2)3)37-31(36-29)48-24-9-8-20(17-22(24)32)49(45,46)28(34)21-6-5-7-23(26(21)33)42(43)44/h5-9,16-17,19,28H,10-15H2,1-4H3,(H2,35,36,37,38,39)
InChIKeyYOYNIBXDAQRXHK-UHFFFAOYSA-N
XLogP6.21
TPSA159.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363302) is 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CCN(C)C)CC1.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is YOYNIBXDAQRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O5S2/c1-18-16-25(39-38-18)35-29-27(47-4)30(41-14-11-19(12-15-41)10-13-40(2)3)37-31(36-29)48-24-9-8-20(17-22(24)32)49(45,46)28(34)21-6-5-7-23(26(21)33)42(43)44/h5-9,16-17,19,28H,10-15H2,1-4H3,(H2,35,36,37,38,39).
What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 720.80 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).