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

C27H28FN7O6S2 — CID 134363241

IUPAC2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)nc1N1CCOC[C@H]1C
InChIInChI=1S/C27H28FN7O6S2/c1-16-13-22(33-32-16)29-25-24(40-3)26(34-11-12-41-14-17(34)2)31-27(30-25)42-19-7-9-20(10-8-19)43(38,39)15-18-5-4-6-21(23(18)28)35(36)37/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,29,30,31,32,33)/t17-/m1/s1
InChIKeyKXLDMBDTWWLYQX-QGZVFWFLSA-N
MW629.70 g/mol
LogP4.66
Rot. Bonds10

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

2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363241) has the molecular formula C27H28FN7O6S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID134363241
Molecular FormulaC27H28FN7O6S2
Molecular Weight629.70 g/mol
Exact Mass629.15
IUPAC Name2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)nc1N1CCOC[C@H]1C
InChIInChI=1S/C27H28FN7O6S2/c1-16-13-22(33-32-16)29-25-24(40-3)26(34-11-12-41-14-17(34)2)31-27(30-25)42-19-7-9-20(10-8-19)43(38,39)15-18-5-4-6-21(23(18)28)35(36)37/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,29,30,31,32,33)/t17-/m1/s1
InChIKeyKXLDMBDTWWLYQX-QGZVFWFLSA-N
XLogP4.66
TPSA165.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 54.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363241) is 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)nc1N1CCOC[C@H]1C.
What is the InChIKey of 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is KXLDMBDTWWLYQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28FN7O6S2/c1-16-13-22(33-32-16)29-25-24(40-3)26(34-11-12-41-14-17(34)2)31-27(30-25)42-19-7-9-20(10-8-19)43(38,39)15-18-5-4-6-21(23(18)28)35(36)37/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,29,30,31,32,33)/t17-/m1/s1.
What are the key properties of 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 629.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).