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

C27H29N7O6S2 — CID 134363294

IUPAC5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc1N1CCO[C@H](C)C1
InChIInChI=1S/C27H29N7O6S2/c1-17-13-23(32-31-17)28-25-24(39-3)26(33-11-12-40-18(2)15-33)30-27(29-25)41-21-7-9-22(10-8-21)42(37,38)16-19-5-4-6-20(14-19)34(35)36/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H2,28,29,30,31,32)/t18-/m1/s1
InChIKeyHSEQEVAILFEYBJ-GOSISDBHSA-N
MW611.71 g/mol
LogP4.52
Rot. Bonds10

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

5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (PubChem CID 134363294) has the molecular formula C27H29N7O6S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
PubChem CID134363294
Molecular FormulaC27H29N7O6S2
Molecular Weight611.71 g/mol
Exact Mass611.16
IUPAC Name5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc1N1CCO[C@H](C)C1
InChIInChI=1S/C27H29N7O6S2/c1-17-13-23(32-31-17)28-25-24(39-3)26(33-11-12-40-18(2)15-33)30-27(29-25)41-21-7-9-22(10-8-21)42(37,38)16-19-5-4-6-20(14-19)34(35)36/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H2,28,29,30,31,32)/t18-/m1/s1
InChIKeyHSEQEVAILFEYBJ-GOSISDBHSA-N
XLogP4.52
TPSA165.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 54.52
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 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (CID 134363294) is 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc1N1CCO[C@H](C)C1.
What is the InChIKey of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The InChIKey is HSEQEVAILFEYBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O6S2/c1-17-13-23(32-31-17)28-25-24(39-3)26(33-11-12-40-18(2)15-33)30-27(29-25)41-21-7-9-22(10-8-21)42(37,38)16-19-5-4-6-20(14-19)34(35)36/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H2,28,29,30,31,32)/t18-/m1/s1.
What are the key properties of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine has a molecular weight of 611.71 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 134363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).