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

C26H28F3N7O4S — CID 57335810

IUPACN-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O4S/c1-4-23(37)31-17-6-5-7-18(14-17)32-24-20(26(27,28)29)16-30-25(34-24)33-21-9-8-19(15-22(21)40-2)35-10-12-36(13-11-35)41(3,38)39/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,37)(H2,30,32,33,34)
InChIKeySHSKZEADGDUNPX-UHFFFAOYSA-N
MW591.62 g/mol
LogP4.20
Rot. Bonds9

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

N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57335810) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57335810
Molecular FormulaC26H28F3N7O4S
Molecular Weight591.62 g/mol
Exact Mass591.19
IUPAC NameN-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O4S/c1-4-23(37)31-17-6-5-7-18(14-17)32-24-20(26(27,28)29)16-30-25(34-24)33-21-9-8-19(15-22(21)40-2)35-10-12-36(13-11-35)41(3,38)39/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,37)(H2,30,32,33,34)
InChIKeySHSKZEADGDUNPX-UHFFFAOYSA-N
XLogP4.20
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 54.20
H-Bond Donors ≤ 53
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]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57335810) is N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]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]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(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]amino]phenyl]prop-2-enamide?
The InChIKey is SHSKZEADGDUNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c1-4-23(37)31-17-6-5-7-18(14-17)32-24-20(26(27,28)29)16-30-25(34-24)33-21-9-8-19(15-22(21)40-2)35-10-12-36(13-11-35)41(3,38)39/h4-9,14-16H,1,10-13H2,2-3H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 591.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 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]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57335810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).