N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H27F3N6O5S — CID 57335814

IUPACN-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H27F3N6O5S/c1-4-23(36)31-17-6-5-7-19(14-17)40-24-20(26(27,28)29)16-30-25(33-24)32-21-9-8-18(15-22(21)39-2)34-10-12-35(13-11-34)41(3,37)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,36)(H,30,32,33)
InChIKeySNFZHTGBYLFGLP-UHFFFAOYSA-N
MW592.60 g/mol
LogP4.25
Rot. Bonds9

About N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57335814) has the molecular formula C26H27F3N6O5S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57335814
Molecular FormulaC26H27F3N6O5S
Molecular Weight592.60 g/mol
Exact Mass592.17
IUPAC NameN-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H27F3N6O5S/c1-4-23(36)31-17-6-5-7-19(14-17)40-24-20(26(27,28)29)16-30-25(33-24)32-21-9-8-18(15-22(21)39-2)34-10-12-35(13-11-34)41(3,37)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,36)(H,30,32,33)
InChIKeySNFZHTGBYLFGLP-UHFFFAOYSA-N
XLogP4.25
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57335814) is N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SNFZHTGBYLFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O5S/c1-4-23(36)31-17-6-5-7-19(14-17)40-24-20(26(27,28)29)16-30-25(33-24)32-21-9-8-18(15-22(21)39-2)34-10-12-35(13-11-34)41(3,37)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 592.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57335814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).