N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H22BrN5O4 — CID 57336219

IUPACN-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Br)c1
InChIInChI=1S/C22H22BrN5O4/c1-5-18(29)25-13-7-6-8-14(11-13)26-21-15(23)12-24-22(28-21)27-16-9-10-17(30-2)20(32-4)19(16)31-3/h5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28)
InChIKeyUKFLBAQMJNODAB-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.88
Rot. Bonds9

About N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57336219) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57336219
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC NameN-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Br)c1
InChIInChI=1S/C22H22BrN5O4/c1-5-18(29)25-13-7-6-8-14(11-13)26-21-15(23)12-24-22(28-21)27-16-9-10-17(30-2)20(32-4)19(16)31-3/h5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28)
InChIKeyUKFLBAQMJNODAB-UHFFFAOYSA-N
XLogP4.88
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.88
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-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57336219) is N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Br)c1.
What is the InChIKey of N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UKFLBAQMJNODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-5-18(29)25-13-7-6-8-14(11-13)26-21-15(23)12-24-22(28-21)27-16-9-10-17(30-2)20(32-4)19(16)31-3/h5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 500.35 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57336219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).