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

C26H27F2N7O4S2 — CID 122625382

IUPAC2-[4-[(3-amino-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(N)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H27F2N7O4S2/c1-15-12-21(34-33-15)30-24-23(38-2)25(35-8-10-39-11-9-35)32-26(31-24)40-20-7-6-17(13-18(20)27)41(36,37)14-16-4-3-5-19(29)22(16)28/h3-7,12-13H,8-11,14,29H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGBLWDUGGNZMQHD-UHFFFAOYSA-N
MW603.68 g/mol
LogP4.08
Rot. Bonds9

About 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

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 (PubChem CID 122625382) has the molecular formula C26H27F2N7O4S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(3-amino-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122625382
Molecular FormulaC26H27F2N7O4S2
Molecular Weight603.68 g/mol
Exact Mass603.15
IUPAC Name2-[4-[(3-amino-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(N)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H27F2N7O4S2/c1-15-12-21(34-33-15)30-24-23(38-2)25(35-8-10-39-11-9-35)32-26(31-24)40-20-7-6-17(13-18(20)27)41(36,37)14-16-4-3-5-19(29)22(16)28/h3-7,12-13H,8-11,14,29H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGBLWDUGGNZMQHD-UHFFFAOYSA-N
XLogP4.08
TPSA148.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(N)c3F)cc2F)nc1N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is GBLWDUGGNZMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4S2/c1-15-12-21(34-33-15)30-24-23(38-2)25(35-8-10-39-11-9-35)32-26(31-24)40-20-7-6-17(13-18(20)27)41(36,37)14-16-4-3-5-19(29)22(16)28/h3-7,12-13H,8-11,14,29H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 603.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122625382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).