4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine

C25H29F3N8O3S — CID 155516219

IUPAC4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C25H29F3N8O3S/c1-40(37,38)36-8-6-34(7-9-36)18-4-2-17(3-5-18)31-24-32-21(15-23(33-24)35-10-12-39-13-11-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-5,14-16H,6-13H2,1H3,(H2,29,30)(H,31,32,33)
InChIKeyISUWNJFQNVOSLR-UHFFFAOYSA-N
MW578.62 g/mol
LogP2.80
Rot. Bonds6

About 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine

4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 155516219) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine
PubChem CID155516219
Molecular FormulaC25H29F3N8O3S
Molecular Weight578.62 g/mol
Exact Mass578.20
IUPAC Name4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C25H29F3N8O3S/c1-40(37,38)36-8-6-34(7-9-36)18-4-2-17(3-5-18)31-24-32-21(15-23(33-24)35-10-12-39-13-11-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-5,14-16H,6-13H2,1H3,(H2,29,30)(H,31,32,33)
InChIKeyISUWNJFQNVOSLR-UHFFFAOYSA-N
XLogP2.80
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine (CID 155516219) is 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine is CS(=O)(=O)N1CCN(c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1.
What is the InChIKey of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is ISUWNJFQNVOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S/c1-40(37,38)36-8-6-34(7-9-36)18-4-2-17(3-5-18)31-24-32-21(15-23(33-24)35-10-12-39-13-11-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-5,14-16H,6-13H2,1H3,(H2,29,30)(H,31,32,33).
What are the key properties of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine?
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 578.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 155516219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).