N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H30F3N7O3 — CID 57335534

IUPACN-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O3/c1-4-25(40)33-19-7-5-8-20(15-19)34-26-22(28(29,30)31)17-32-27(36-26)35-23-10-9-21(16-24(23)41-3)38-12-6-11-37(13-14-38)18(2)39/h4-5,7-10,15-17H,1,6,11-14H2,2-3H3,(H,33,40)(H2,32,34,35,36)
InChIKeyDXLOPZBHQGBEJJ-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.17
Rot. Bonds8

About N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57335534) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57335534
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC NameN-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O3/c1-4-25(40)33-19-7-5-8-20(15-19)34-26-22(28(29,30)31)17-32-27(36-26)35-23-10-9-21(16-24(23)41-3)38-12-6-11-37(13-14-38)18(2)39/h4-5,7-10,15-17H,1,6,11-14H2,2-3H3,(H,33,40)(H2,32,34,35,36)
InChIKeyDXLOPZBHQGBEJJ-UHFFFAOYSA-N
XLogP5.17
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57335534) is N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DXLOPZBHQGBEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-4-25(40)33-19-7-5-8-20(15-19)34-26-22(28(29,30)31)17-32-27(36-26)35-23-10-9-21(16-24(23)41-3)38-12-6-11-37(13-14-38)18(2)39/h4-5,7-10,15-17H,1,6,11-14H2,2-3H3,(H,33,40)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 569.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57335534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).