N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C27H33F3N8O3 — CID 139377693

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3ccccc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H33F3N8O3/c1-7-23(39)33-19-14-20(22(41-6)15-21(19)38(5)13-12-37(3)4)35-25-32-16-31-24(36-25)34-18-11-9-8-10-17(18)26(2,40)27(28,29)30/h7-11,14-16,40H,1,12-13H2,2-6H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyPTPHYGJNVDJTAD-UHFFFAOYSA-N
MW574.61 g/mol
LogP4.26
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 139377693) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID139377693
Molecular FormulaC27H33F3N8O3
Molecular Weight574.61 g/mol
Exact Mass574.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3ccccc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H33F3N8O3/c1-7-23(39)33-19-14-20(22(41-6)15-21(19)38(5)13-12-37(3)4)35-25-32-16-31-24(36-25)34-18-11-9-8-10-17(18)26(2,40)27(28,29)30/h7-11,14-16,40H,1,12-13H2,2-6H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyPTPHYGJNVDJTAD-UHFFFAOYSA-N
XLogP4.26
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 139377693) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccccc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PTPHYGJNVDJTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-7-23(39)33-19-14-20(22(41-6)15-21(19)38(5)13-12-37(3)4)35-25-32-16-31-24(36-25)34-18-11-9-8-10-17(18)26(2,40)27(28,29)30/h7-11,14-16,40H,1,12-13H2,2-6H3,(H,33,39)(H2,31,32,34,35,36).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 574.61 g/mol, XLogP of 4.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 139377693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).