2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

C27H30F6N6O4S2 — CID 155383183

IUPAC2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCOC1C(Nc2cc(C)[nH]n2)NC(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)c(F)c(F)c3F)cc2F)N(C)C1N1CCOCC1
InChIInChI=1S/C27H30F6N6O4S2/c1-13-10-18(37-36-13)34-25-24(42-3)26(39-6-8-43-9-7-39)38(2)27(35-25)44-17-5-4-14(11-16(17)28)45(40,41)12-15-19(29)21(31)23(33)22(32)20(15)30/h4-5,10-11,24-27,35H,6-9,12H2,1-3H3,(H2,34,36,37)
InChIKeyKCYNRLQJKZWZFB-UHFFFAOYSA-N
MW680.70 g/mol
LogP3.55
Rot. Bonds9

About 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (PubChem CID 155383183) has the molecular formula C27H30F6N6O4S2 and a molecular weight of 680.70 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
PubChem CID155383183
Molecular FormulaC27H30F6N6O4S2
Molecular Weight680.70 g/mol
Exact Mass680.17
IUPAC Name2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCOC1C(Nc2cc(C)[nH]n2)NC(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)c(F)c(F)c3F)cc2F)N(C)C1N1CCOCC1
InChIInChI=1S/C27H30F6N6O4S2/c1-13-10-18(37-36-13)34-25-24(42-3)26(39-6-8-43-9-7-39)38(2)27(35-25)44-17-5-4-14(11-16(17)28)45(40,41)12-15-19(29)21(31)23(33)22(32)20(15)30/h4-5,10-11,24-27,35H,6-9,12H2,1-3H3,(H2,34,36,37)
InChIKeyKCYNRLQJKZWZFB-UHFFFAOYSA-N
XLogP3.55
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.70
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine with MolForge

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Related Compounds

2-[4-[2-[4-[(2-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625330
2-[4-[2-[4-[(2-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625331
2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625344
2-[4-[2-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 122625345
2-[4-[(3-amino-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122625382
2-[2-fluoro-4-[(2-fluoro-3-iodophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122625393
1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine
CID 122625396
2-[1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-yl]-N,N-dimethylethanamine
CID 122625473
2-[4-[(2,3-difluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122635250
2-[2-fluoro-4-(3-methylphenyl)sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122635368
2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122635383
2-[2-fluoro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122635384

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The IUPAC name of 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (CID 155383183) is 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is COC1C(Nc2cc(C)[nH]n2)NC(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)c(F)c(F)c3F)cc2F)N(C)C1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The InChIKey is KCYNRLQJKZWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N6O4S2/c1-13-10-18(37-36-13)34-25-24(42-3)26(39-6-8-43-9-7-39)38(2)27(35-25)44-17-5-4-14(11-16(17)28)45(40,41)12-15-19(29)21(31)23(33)22(32)20(15)30/h4-5,10-11,24-27,35H,6-9,12H2,1-3H3,(H2,34,36,37).
What are the key properties of 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine has a molecular weight of 680.70 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is sourced from PubChem (CID 155383183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).